ID: ALA4091866

Max Phase: Preclinical

Molecular Formula: C24H34O12

Molecular Weight: 514.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@H]1[C@H]2[C@@H](O)[C@@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H34O12/c1-23-7-14(10-3-5-33-9-10)36-22(31)24(23,32)4-2-11-13(6-12(26)17(27)16(11)23)34-21-20(30)19(29)18(28)15(8-25)35-21/h3,5,9,11-21,25-30,32H,2,4,6-8H2,1H3/t11-,12+,13-,14+,15-,16+,17+,18-,19+,20-,21-,23+,24-/m1/s1

Standard InChI Key:  CFUUZLCSNHHURL-RIGZWKFCSA-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: 514.52

Molecular Weight (Monoisotopic): 514.2050

AlogP: -1.66

#Rotatable Bonds: 4

Polar Surface Area: 199.51

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: -2.21

CX LogD: -2.21

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 2.89

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