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117-39-5
[RN]
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-4H-chromén-4-one
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
2-(3,4-dihydroxyph�nyl)-3,5,7-trihydroxy-4H-chrom�n-4-one
3,4',5,5',7-pentahydroxy-Flavone
4H-1-Benzopyran-4-one, 2- (3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
Cyanidenolon 1522
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Flavone, 3,4',5,5',7-pentahydroxy-
117-39-5 (NEUTRAL )
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one dihydrate
204-187-1
[EINECS/ELINCS]
3,3',4,5,7-Pentahydroxyflavone
3,3',4',5,7-Pentahydroxyflavone
3,3′,4′,5,7-Pentahydroxyflavone dihydrate
3',4',5,7-tetrahydroxyflavon-3-ol
3,5,7,3', 4'-Pentahydroxyflavone
3,5,7,3',4'-pentahydroxyflavone
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on
5-18-05-00494 (Beilstein Handbook Reference)
[Beilstein]
6151-25-3 (DIHYDRATE)
7255-55-2 (ZIRCONIUM SALT)
C.I
. natural yellow 10
C.I. natural red 1
C.I. Natural Yellow 10
C.I. Natural yellow 10 & 13
CI Natural Yellow 10
cyanidelonon 1522
D011794
Flavone, 3,3',4',5,7-pentahydroxy-
K00029
Kvercetin
[Czech]
meletin
Natural Yellow 10
PH7
QUE
Quercetin
[Wiki]
Quercetin content
Quercetine
quercetol
Quercitin
[Wiki]
quertine
[Wiki]
S00057
sophoretin
t-gelb bzw. grun 1
xanthaurine.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
A1784/0075599
AI3-26018
AIDS000487
AIDS-000487
BAS 00649429
Bio1_000369
Bio1_000858
Bio1_001347
Bio2_000374
Bio2_000854
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BRN 0317313
C.I. 75670
C00389
c0808
CCRIS 1639
CHEBI:16243
CI 75670
CPD-520
DivK1c_000485
EU-0100999
HSDB 3529
KBio1_000485
KBio2_000408
KBio2_000584
KBio2_002976
KBio2_003152
KBio2_005544
KBio2_005720
KBio3_000775
KBio3_000776
KBio3_001463
KBioGR_000408
KBioGR_001293
KBioSS_000408
KBioSS_000584
Lopac-Q-0125
Maybridge1_008992
MixCom3_000183
NCGC00015870-01
NCGC00015870-02
NCGC00015870-03
NCGC00025016-01
NChemBio.2007.10-comp11
nchembio.65-comp4
NCI60_042036
NCI-C60106
NCIOpen2_007628
NCIOpen2_007882
NINDS_000485
NSC 9219
NSC 9221
NSC57655
NSC57655 (ALUMINUM SALT)
NSC58588
NSC58588 (ZIRCONIUM SALT)
NSC9219
NSC9219 (NEUTRAL)
Prestwick0_000507
Prestwick1_000507
Q0125_SIGMA
SPBio_000217
SPBio_002354
Spectrum_000124
Spectrum2_000059
Spectrum3_000642
Spectrum4_000807
TNP00070
TNP00089
Tocris-1125
UPCMLD-DP081:001
ZINC03861279
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 550.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-015 (Modified Grain method)
MP (exp database): 316.5 deg C
Subcooled liquid VP: 5.32E-012 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2472
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 60 mg/L (16 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 288.02 mg/L
Wat Sol (Exper. database match) = 60.00
Exper. Ref: SEIDELL,A (1941)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.60E-021 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.488E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -18.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.049
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3644
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8361 (weeks )
Biowin4 (Primary Survey Model) : 3.7548 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5851
Biowin6 (MITI Non-Linear Model): 0.3811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6007
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.09E-010 Pa (5.32E-012 mm Hg)
Log Koa (Koawin est ): 20.049
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E+003
Octanol/air (Koa) model: 2.75E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.2000 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 540.1
Log Koc: 2.733
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = -0.401 (BCF = 0.3969)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 6.6E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.542E+017 hours (6.426E+015 days)
Half-Life from Model Lake : 1.682E+018 hours (7.01E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.66e-007 0.761 1000
Water 29.4 360 1000
Soil 70.6 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 650 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 5, 10, 0, 5, 0, 0, 16, 1, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.98 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.98 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.71 |
| Kinases | TK, thymidine kinase | 1kim | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
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