ID: ALA469926

Max Phase: Preclinical

Molecular Formula: C23H27KO8

Molecular Weight: 432.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC2=O)[C@@]3(OC(C)=O)CC1.[K+]

Standard InChI:  InChI=1S/C23H28O8.K/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24;/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26);/q;+1/p-1/b10-5+,14-6+;/t17-,21+,22+,23-;/m0./s1

Standard InChI Key:  GFJIIANUHGTBCZ-VSDSSLSUSA-M

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: 432.47

Molecular Weight (Monoisotopic): 432.1784

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 116.20

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.98

CX Basic pKa:

CX LogP: 2.95

CX LogD: -0.22

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 3.16

References

1. Li E, Clark AM, Hufford CD..  (1995)  Antifungal evaluation of pseudolaric acid B, a major constituent of Pseudolarix kaempferi.,  58  (1): [PMID:7760078] [10.1021/np50115a007]

Source

Source(1):

• Scientific Literature