ID: ALA3417135

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H48O5/c1-16-10-13-30(25(34)35)15-14-27(5)18(21(30)17(16)2)8-9-20-28(27,6)12-11-19-26(3,4)23(32)22(31)24(33)29(19,20)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1

Standard InChI Key:  NEEWCTFFDQIISO-JHTODCSCSA-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: 488.71

Molecular Weight (Monoisotopic): 488.3502

AlogP: 5.03

#Rotatable Bonds: 1

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 4.59

CX LogD: 1.87

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 3.10

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