ID: ALA452492

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1

Standard InChI Key:  QGMWDUUHVVLHNP-AEGPPILISA-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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.28

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.06

CX Basic pKa:

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: 3.25

References

1. Nakanishi K.  (1982)  Recent Studies on Bioactive Compounds From Plants,  45  (1): [10.1021/np50019a002]

2. Kubo I, Taniguchi M..  (1988)  Polygodial, an antifungal potentiator.,  51  (1): [PMID:3286823] [10.1021/np50055a002]

3. 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]

Source

Source(1):

• Scientific Literature