ID: ALA5278211

Max Phase: Preclinical

Molecular Formula: C36H56O10

Molecular Weight: 648.83

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C36H56O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-27,29,37-41,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,29+,32+,33-,34-,35-,36+/m1/s1

Standard InChI Key:  PTHJWWHWYWHNNN-AOUBIGNISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 648.83

Molecular Weight (Monoisotopic): 648.3873

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: 3.08

References

1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG..  (2018)  Hepatoprotective natural triterpenoids.,  145  [PMID:29353722] [10.1016/j.ejmech.2018.01.011]

Source

Source(1):

• Scientific Literature