|
1 hit(s) found in 0.07 seconds
Search term: proanthocyanidin
Found by synonym
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
97167
|
|
Empirical Formula: |
C31H28O12
|
|
Molecular Weight: |
592.5468
|
|
Nominal Mass: |
592
Da
|
|
Average Mass: |
592.5468
Da
|
|
Monoisotopic Mass: |
592.158076
Da
|
|
|
|
Systematic Name: |
(2R,3R,4R)-4-[(3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
|
|
SMILES: |
Oc1ccc(cc1)[C@H]6Oc2cc(O)cc(O)c2[C@H](c5c(O)cc(O)c4c5OC(c3cc(O)c(OC)c(O)c3)[C@H](O)C4)[C@H]6O
|
|
InChI: |
InChI=1/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1
|
|
InChIKey: |
JPFCOVZKLAXXOE-XBNSMERZBD
|
|
Std. InChI: |
InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1
|
|
Std. InChIKey: |
JPFCOVZKLAXXOE-XBNSMERZSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-
18206-61-6
[RN]
polyhydroxyflavan-3-ol
proanthocyanidin
[Wiki]
proanthocyanidins
[Wiki]
|
ACD/LogP: |
0.28
|
# of Rule of 5 Violations: |
3
|
|
ACD/LogD (pH 5.5): |
0.28
|
ACD/LogD (pH 7.4): |
0.27
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
33.8
|
ACD/KOC (pH 7.4): |
33.37
|
|
#H bond acceptors: |
12
|
#H bond donors: |
9
|
|
#Freely Rotating Bonds: |
13
|
Polar Surface Area: |
110.76
Å2
|
|
Index of Refraction: |
1.76
|
Molar Refractivity: |
150.17
cm3
|
|
Molar Volume: |
364.7
cm3
|
Polarizability: |
59.53
10-24cm3
|
|
Surface Tension: |
90.2
dyne/cm
|
Density: |
1.624
g/cm3
|
|
Flash Point: |
471.9
°C
|
Enthalpy of Vaporization: |
130.44
kJ/mol
|
|
Boiling Point: |
856.6
°C at 760 mmHg
|
Vapour Pressure: |
2.97E-31
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 9, 18, 3, 9, 7, 0, 24, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.91 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.38 |
| Kinases | TK, thymidine kinase | 1kim | 0.06 |
| 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 | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
|
|