ID: ALA5287392

Max Phase: Preclinical

Molecular Formula: C36H58O11

Molecular Weight: 666.85

Representations

Canonical SMILES:  C[C@@]1(CO)CC[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@H](C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1

Standard InChI:  InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h6-7,19-29,37-44H,8-18H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-,26+,27-,28+,29+,31-,32+,33+,34-,35-,36+/m1/s1

Standard InChI Key:  JTAKUGSFCMZGQG-GLFBUQRKSA-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: 666.85

Molecular Weight (Monoisotopic): 666.3979

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 197.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa:

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: 2.73

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