ID: ALA4071025

Max Phase: Preclinical

Molecular Formula: C28H38O14

Molecular Weight: 598.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H]2[C@H](CC[C@@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]23C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C28H38O14/c1-12(30)38-17-8-16(40-25-23(34)22(33)21(32)19(10-29)41-25)15-4-6-28(36)26(35)42-18(14-5-7-37-11-14)9-27(28,3)20(15)24(17)39-13(2)31/h5,7,11,15-25,29,32-34,36H,4,6,8-10H2,1-3H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25-,27+,28-/m1/s1

Standard InChI Key:  YVWKYRXFRKFEST-PNBKPRFVSA-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: 598.60

Molecular Weight (Monoisotopic): 598.2262

AlogP: -0.52

#Rotatable Bonds: 6

Polar Surface Area: 211.65

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.80

CX Basic pKa:

CX LogP: -1.33

CX LogD: -1.33

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 2.76

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