ID: ALA4062391

Max Phase: Preclinical

Molecular Formula: C26H36O13

Molecular Weight: 556.56

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]1O

Standard InChI:  InChI=1S/C26H36O13/c1-11(28)36-22-14(29)7-15(37-23-21(32)20(31)19(30)17(9-27)38-23)13-3-5-26(34)24(33)39-16(12-4-6-35-10-12)8-25(26,2)18(13)22/h4,6,10,13-23,27,29-32,34H,3,5,7-9H2,1-2H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,23-,25+,26-/m1/s1

Standard InChI Key:  GADVYUZLGRAFKB-UBAJKFBNSA-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: 556.56

Molecular Weight (Monoisotopic): 556.2156

AlogP: -1.09

#Rotatable Bonds: 5

Polar Surface Area: 205.58

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.80

CX Basic pKa:

CX LogP: -1.77

CX LogD: -1.77

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 2.98

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