ID: ALA1159459

Max Phase: Preclinical

Molecular Formula: C41H32O27

Molecular Weight: 956.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41+/m0/s1

Standard InChI Key:  YGVHOSGNOYKRIH-NPERRDTRSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 956.68

Molecular Weight (Monoisotopic): 956.1131

AlogP: 0.02

#Rotatable Bonds: 9

Polar Surface Area: 447.09

Molecular Species: ACID

HBA: 26

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: 3.02

CX LogD: -0.70

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 1.30

References

1. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K.  (1992)  Tannins as selective inhibitors of protein kinase C,  2  (3): [10.1016/S0960-894X(01)81072-6]

Source

Source(1):

• Scientific Literature