ID: ALA453804

Max Phase: Preclinical

Molecular Formula: C19H22O6

Molecular Weight: 346.38

Molecule Type: Small molecule

Representations

Synonyms (1): Clausenidinaric Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=CC(C)(C)c1c(O)c(/C=C/C(=O)O)c2c(c1O)C(=O)CC(C)(C)O2

Standard InChI:  InChI=1S/C19H22O6/c1-6-18(2,3)14-15(23)10(7-8-12(21)22)17-13(16(14)24)11(20)9-19(4,5)25-17/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/b8-7+

Standard InChI Key:  RCWHURATSALMKC-BQYQJAHWSA-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: 346.38

Molecular Weight (Monoisotopic): 346.1416

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 3.90

CX LogD: 0.34

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: 1.85

References

1. Wu TS, Furukawa H..  (1982)  Biological and phytochemical investigation of Clausena excavata.,  45  (6): [PMID:7161603] [10.1021/np50024a013]

Source

Source(1):

• Scientific Literature