ID: ALA4075844

Max Phase: Preclinical

Molecular Formula: C36H44O16

Molecular Weight: 732.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@@H]2C[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(O)C(=O)O[C@H](c4ccoc4)C[C@@]32C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C36H44O16/c1-17(38)48-24-13-22(20-8-10-36(45)34(44)52-25(19-9-11-47-16-19)14-35(36,2)28(20)29(24)40)49-27(39)7-5-18-4-6-21(23(12-18)46-3)50-33-32(43)31(42)30(41)26(15-37)51-33/h4-7,9,11-12,16,20,22,24-26,28-33,37,40-43,45H,8,10,13-15H2,1-3H3/b7-5+/t20-,22-,24+,25+,26-,28+,29+,30-,31+,32-,33-,35+,36-/m1/s1

Standard InChI Key:  ZEQYXKUYQUOTKQ-YSWNFZFTSA-N

Molecule Features

Natural Product: No

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: 732.73

Molecular Weight (Monoisotopic): 732.2629

AlogP: 0.54

#Rotatable Bonds: 9

Polar Surface Area: 241.11

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: 2.33

References

1. Jiang H, Zhang GJ, Liu YF, Wang HS, Liang D..  (2017)  Clerodane Diterpenoid Glucosides from the Stems of Tinospora sinensis.,  80  (4): [PMID:28358196] [10.1021/acs.jnatprod.6b00976]

Source

Source(1):

• Scientific Literature