ID: ALA455627

Max Phase: Preclinical

Molecular Formula: C15H22O4

Molecular Weight: 266.34

Molecule Type: Small molecule

Representations

Synonyms (1): Mukaadial
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O

Standard InChI:  InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1

Standard InChI Key:  AMHCJQBKGMEAAJ-NZBPQXDJSA-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: 266.34

Molecular Weight (Monoisotopic): 266.1518

AlogP: 1.25

#Rotatable Bonds: 2

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 3.33

References

1. Taniguchi M, Kubo I..  (1993)  Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II.,  56  (9): [PMID:8254349] [10.1021/np50099a012]

2. Treyvaud Amiguet V, Petit P, Ta CA, Nuñez R, Sánchez-Vindas P, Alvarez LP, Smith ML, Arnason JT, Durst T..  (2006)  Phytochemistry and antifungal properties of the newly discovered tree Pleodendron costaricense.,  69  (7): [PMID:16872133] [10.1021/np0504863]

Source

Source(1):

• Scientific Literature