ID: ALA4072659

Max Phase: Preclinical

Molecular Formula: C25H32O11

Molecular Weight: 508.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12CC[C@@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=CC2=O

Standard InChI:  InChI=1S/C25H32O11/c1-23-6-7-25(32)22(31)36-14(12-5-8-33-11-12)9-24(25,2)20(23)13(3-4-16(23)27)34-21-19(30)18(29)17(28)15(10-26)35-21/h3-5,8,11,13-15,17-21,26,28-30,32H,6-7,9-10H2,1-2H3/t13-,14-,15+,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1

Standard InChI Key:  DYDGOMPDSTZRJD-KHTDIVMNSA-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: 508.52

Molecular Weight (Monoisotopic): 508.1945

AlogP: -0.25

#Rotatable Bonds: 4

Polar Surface Area: 176.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.80

CX Basic pKa:

CX LogP: 0.03

CX LogD: 0.03

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: 3.03

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