ID: ALA2334426

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Small molecule

Representations

Synonyms (1): Cryptobeilic Acid B
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17-,18-,19+/m1/s1

Standard InChI Key:  CFVWGWLCFBEENY-YCJWGMIRSA-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: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 3.51

CX LogD: 0.53

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: 2.71

References

1. Talontsi FM, Lamshöft M, Bauer JO, Razakarivony AA, Andriamihaja B, Strohmann C, Spiteller M..  (2013)  Antibacterial and antiplasmodial constituents of Beilschmiedia cryptocaryoides.,  76  (1): [PMID:23320609] [10.1021/np300773x]

Source

Source(1):

• Scientific Literature