ID: ALA3417129

Max Phase: Preclinical

Molecular Formula: C37H50O3

Molecular Weight: 542.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C37H50O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,17-18,24-25,28-29,31H,14-16,19-23H2,1-7H3/t24-,25+,28+,29-,31+,34+,35-,36-,37+/m1/s1

Standard InChI Key:  DRCWEQVJJRUFMS-NOFISSAHSA-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: 542.80

Molecular Weight (Monoisotopic): 542.3760

AlogP: 8.73

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.01

CX LogD: 9.01

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: 2.53

References

1. Huang L, Luo H, Li Q, Wang D, Zhang J, Hao X, Yang X..  (2015)  Pentacyclic triterpene derivatives possessing polyhydroxyl ring A inhibit gram-positive bacteria growth by regulating metabolism and virulence genes expression.,  95  [PMID:25794790] [10.1016/j.ejmech.2015.01.015]

Source

Source(1):

• Scientific Literature