ID: ALA4084104

Max Phase: Preclinical

Molecular Formula: C34H42O14

Molecular Weight: 674.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@@H]2CC[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/C34H42O14/c1-33-14-24(18-10-12-44-16-18)48-32(41)34(33,42)11-9-19-21(7-5-20(36)27(19)33)45-26(37)8-4-17-3-6-22(23(13-17)43-2)46-31-30(40)29(39)28(38)25(15-35)47-31/h3-4,6,8,10,12-13,16,19-21,24-25,27-31,35-36,38-40,42H,5,7,9,11,14-15H2,1-2H3/b8-4+/t19-,20+,21-,24+,25-,27+,28-,29+,30-,31-,33+,34-/m1/s1

Standard InChI Key:  PEESDVVZRLRUQC-ARKJJYGASA-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: 674.70

Molecular Weight (Monoisotopic): 674.2575

AlogP: 1.00

#Rotatable Bonds: 8

Polar Surface Area: 214.81

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: 2.44

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