ID: ALA2235397

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1

Standard InChI Key:  BUOLSBLQAQNNJC-ROVCOPEHSA-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: 5.18

#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: 4.52

CX Basic pKa:

CX LogP: 4.45

CX LogD: 1.65

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: 3.23

References

1. Vidya SM, Krishna V, Manjunatha BK, Bharath BR, Rajesh KP, Manjunatha H, Mankani KL.  (2012)  Wound healing phytoconstituents from seed kernel of Entada pursaetha DC. and their molecular docking studies with glycogen synthase kinase 3-,  21  (10): [10.1007/s00044-011-9860-5]

2. Vidya SM, Krishna V, Manjunatha BK, Rajesh KP, Bharath BR, Manjunatha H.  (2012)  Antibacterial and molecular docking studies of entagenic acid, a bioactive principle from seed kernel of Entada pursaetha DC,  21  (7): [10.1007/s00044-011-9614-4]

Source

Source(1):

• Scientific Literature