Proanthocyanidin
IUPAC NAme: -
CAS Number: 18206-61-6
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 23 |
กุ่มน้ำ |
- |
Crateva religiosa G.Forst. |
Capparidaceae |
2D Structure
Compound Properties
Smile
COC1=C(O)C=C(C=C1O)C1OC2=C(C[C@H]1O)C(O)=CC(O)=C2[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1
Physicochemical Properties
| Formula |
C31H28O12 |
| Molecular wieght(g/mol) |
592.55 |
| Num. of Heavy atoms |
43 |
| Num. of Aromatic Heavy atoms |
24 |
| Fraction Csp3 |
0.23 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
12 |
| Num. of H-bonds donors |
9 |
| Molar Refractivity |
151.18 |
| TPSA (square Angstrom) |
209.76 |
Lipophilicity
| iLOGP |
2.29 |
| XLOGP3 |
2.69 |
| WLOGP |
2.65 |
| MLOGP |
-0.07 |
| Silicos-IT LOGP |
1.70 |
| Consensus LOGP |
1.85 |
Water Solubility
| ESOL |
|
| LogS |
-5.36 |
Solubility(mg/ml) |
2.60E-03 |
Solubility(mol/l) |
4.39E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.75 |
Solubility(mg/ml) |
1.06E-04 |
Solubility(mol/l) |
1.79E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.60 |
Solubility(mg/ml) |
1.50E-02 |
Solubility(mol/l) |
2.52E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-8.00 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.45 |
