ID: ALA1164973

Max Phase: Preclinical

Molecular Formula: C42H36O28

Molecular Weight: 988.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CC(C(=O)O)C1c2c(C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)C1O

Standard InChI:  InChI=1S/C42H36O28/c1-64-24(50)9-14(36(57)58)25-26-15(8-22(49)30(54)33(26)67-41(63)32(25)56)40(62)69-35-34(68-38(60)12-4-18(45)28(52)19(46)5-12)31(55)23(10-65-37(59)11-2-16(43)27(51)17(44)3-11)66-42(35)70-39(61)13-6-20(47)29(53)21(48)7-13/h2-8,14,23,25,31-32,34-35,42-49,51-56H,9-10H2,1H3,(H,57,58)/t14?,23-,25?,31-,32?,34-,35-,42+/m1/s1

Standard InChI Key:  LZCVYZHYLPMWKM-ZETFRKMKSA-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: 988.72

Molecular Weight (Monoisotopic): 988.1393

AlogP: -0.37

#Rotatable Bonds: 13

Polar Surface Area: 467.32

Molecular Species: ACID

HBA: 27

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.10

CX Basic pKa:

CX LogP: 2.70

CX LogD: -1.00

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.04

Np Likeness Score: 1.12

References

1. Kanaujia A, Duggar R, Pannakal ST, Yadav SS, Katiyar CK, Bansal V, Anand S, Sujatha S, Lakshmi BS..  (2010)  Insulinomimetic activity of two new gallotannins from the fruits of Capparis moonii.,  18  (11): [PMID:20452777] [10.1016/j.bmc.2010.04.032]

Source

Source(1):

• Scientific Literature