ID: ALA3417134

Max Phase: Preclinical

Molecular Formula: C37H52O4

Molecular Weight: 560.82

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@H]6O[C@H]6[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C37H52O4/c1-22-15-18-37(32(39)40-21-24-11-9-8-10-12-24)20-19-34(5)25(28(37)23(22)2)13-14-27-35(34,6)17-16-26-33(3,4)30(38)29-31(41-29)36(26,27)7/h8-13,22-23,26-31,38H,14-21H2,1-7H3/t22-,23+,26+,27+,28+,29+,30-,31+,34-,35-,36+,37+/m1/s1

Standard InChI Key:  AUXVEJQQIWPOGC-WLRISHJUSA-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: 560.82

Molecular Weight (Monoisotopic): 560.3866

AlogP: 7.74

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 7.62

CX LogD: 7.62

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: 2.62

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