ID: ALA4072073

Max Phase: Preclinical

Molecular Formula: C34H42O15

Molecular Weight: 690.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@H]2C[C@H](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/C34H42O15/c1-33-13-23(17-8-10-45-15-17)49-32(42)34(33,43)9-7-18-21(12-19(36)27(38)26(18)33)46-25(37)6-4-16-3-5-20(22(11-16)44-2)47-31-30(41)29(40)28(39)24(14-35)48-31/h3-6,8,10-11,15,18-19,21,23-24,26-31,35-36,38-41,43H,7,9,12-14H2,1-2H3/b6-4+/t18-,19+,21+,23+,24-,26+,27+,28-,29+,30-,31-,33+,34-/m1/s1

Standard InChI Key:  XPACJUIOXALHPS-YVQBTNBBSA-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: 690.70

Molecular Weight (Monoisotopic): 690.2524

AlogP: -0.03

#Rotatable Bonds: 8

Polar Surface Area: 235.04

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: -0.13

CX LogD: -0.13

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: 2.42

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