ID: ALA4066797

Max Phase: Preclinical

Molecular Formula: C26H32O12

Molecular Weight: 536.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2

Standard InChI:  InChI=1S/C26H32O12/c1-23-6-7-25(33)21(31)37-14(12-4-8-34-11-12)9-24(25,2)19(23)13-3-5-26(23,22(32)36-13)38-20-18(30)17(29)16(28)15(10-27)35-20/h3-5,8,11,13-20,27-30,33H,6-7,9-10H2,1-2H3/t13-,14+,15-,16-,17+,18-,19-,20+,23-,24+,25-,26+/m1/s1

Standard InChI Key:  OHHQZEUPQACOQF-HRSNBHSWSA-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: 536.53

Molecular Weight (Monoisotopic): 536.1894

AlogP: -0.53

#Rotatable Bonds: 4

Polar Surface Area: 185.35

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.80

CX Basic pKa:

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: 2.57

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