ID: ALA2334428

Max Phase: Preclinical

Molecular Formula: C20H28O2

Molecular Weight: 300.44

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C20H28O2/c1-2-3-4-5-6-13-14-9-10-15-16(20(21)22)8-7-12-11-17(13)19(14)18(12)15/h7-10,12-19H,2-6,11H2,1H3,(H,21,22)/t12-,13-,14-,15+,16-,17+,18-,19-/m1/s1

Standard InChI Key:  XEQNTXMZKIDUJA-AQCKIFKESA-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: 300.44

Molecular Weight (Monoisotopic): 300.2089

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 4.45

CX LogD: 1.63

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: 2.57

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