ID: ALA4452020

Max Phase: Preclinical

Molecular Formula: C17H26O3

Molecular Weight: 278.39

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1

Standard InChI Key:  MLJVGWGTAHISFU-PEFACAGHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 3.63

#Rotatable Bonds: 9

Polar Surface Area: 46.67

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: 3.02

CX LogD: 3.02

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: 2.57

References

1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH..  (2016)  Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta.,  79  (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142]

Source

Source(1):

• Scientific Literature