ID: ALA2272665

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CC(=O)C[C@H](C)C1=CCC(C)=CC1

Standard InChI:  InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1

Standard InChI Key:  FZPYMZUVXJUAQA-ZDUSSCGKSA-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: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.51

Np Likeness Score: 2.59

References

1. Kim MK, Choi GJ, Lee HS..  (2003)  Fungicidal property of Curcuma longa L. rhizome-derived curcumin against phytopathogenic fungi in a greenhouse.,  51  (6): [PMID:12617587] [10.1021/jf0210369]

Source

Source(1):

• Scientific Literature