ID: ALA466558

Max Phase: Preclinical

Molecular Formula: C17H26O3

Molecular Weight: 278.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCC1=CC(=O)C=C(OC)C1=O

Standard InChI:  InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-15(18)13-16(20-2)17(14)19/h12-13H,3-11H2,1-2H3

Standard InChI Key:  AXAINABARGDXOC-UHFFFAOYSA-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: 278.39

Molecular Weight (Monoisotopic): 278.1882

AlogP: 4.13

#Rotatable Bonds: 10

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 1.66

References

1. Gunatilaka AA, Berger JM, Evans R, Miller JS, Wisse JH, Neddermann KM, Bursuker I, Kingston DG..  (2001)  Isolation, synthesis, and structure-activity relationships of bioactive benzoquinones from Miconia lepidota from the Suriname rainforest.,  64  (1): [PMID:11170656] [10.1021/np000219r]

Source

Source(1):

• Scientific Literature