ID: ALA449423

Max Phase: Preclinical

Molecular Formula: C19H32O3

Molecular Weight: 308.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1OC(=O)/C(=C/CCCCCCCCCCCCC)[C@@H]1O

Standard InChI:  InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15+/t18-/m1/s1

Standard InChI Key:  FCLYKYQBTSMTJB-WBWKYDSYSA-N

Molecule Features

Natural Product: No

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: 308.46

Molecular Weight (Monoisotopic): 308.2351

AlogP: 5.05

#Rotatable Bonds: 12

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: 1.33

References

1. Chen FC, Peng CF, Tsai IL, Chen IS..  (2005)  Antitubercular constituents from the stem wood of Cinnamomum kotoense.,  68  (9): [PMID:16180806] [10.1021/np0580210]

2. Anderson JE, Ma WW, Smith DL, Chang CJ, McLaughlin JL..  (1992)  Biologically active gamma-lactones and methylketoalkenes from Lindera benzoin.,  55  (1): [PMID:1602301] [10.1021/np50079a011]

3. Chen CY, Chen CH, Lo YC, Wu BN, Wang HM, Lo WL, Yen CM, Lin RJ..  (2008)  Anticancer activity of isoobtusilactone A from Cinnamomum kotoense: involvement of apoptosis, cell-cycle dysregulation, mitochondria regulation, and reactive oxygen species.,  71  (6): [PMID:18489163] [10.1021/np070620e]

Source

Source(1):

• Scientific Literature