ID: ALA2334427

Max Phase: Preclinical

Molecular Formula: C22H20O5

Molecular Weight: 364.40

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  O=C(O)C1=CC(=O)[C@@H]2C[C@H]3[C@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43

Standard InChI:  InChI=1S/C22H20O5/c23-17-8-15(22(24)25)12-3-2-11-13(14-7-16(17)21(12)20(11)14)5-10-1-4-18-19(6-10)27-9-26-18/h1-4,6,8,11-14,16,20-21H,5,7,9H2,(H,24,25)/t11-,12+,13-,14+,16+,20-,21+/m1/s1

Standard InChI Key:  WIFSTHBLXUMVNG-OQBXOKOHSA-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: 364.40

Molecular Weight (Monoisotopic): 364.1311

AlogP: 2.85

#Rotatable Bonds: 3

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 3.08

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: 2.10

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