ID: ALA2392397

Max Phase: Preclinical

Molecular Formula: C13H20O3

Molecular Weight: 224.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

Standard InChI:  InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1

Standard InChI Key:  VYKLRWGPNUVKNC-IRIVYCKASA-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: 224.30

Molecular Weight (Monoisotopic): 224.1412

AlogP: 1.84

#Rotatable Bonds: 2

Polar Surface Area: 49.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 3.27

References

1. Ahn JH, Kim ES, Lee C, Kim S, Cho SH, Hwang BY, Lee MK..  (2013)  Chemical constituents from Nelumbo nucifera leaves and their anti-obesity effects.,  23  (12): [PMID:23642481] [10.1016/j.bmcl.2013.04.013]

2. Yang HH, Oh KE, Jo YH, Ahn JH, Liu Q, Turk A, Jang JY, Hwang BY, Lee KY, Lee MK..  (2018)  Characterization of tyrosinase inhibitory constituents from the aerial parts of Humulus japonicus using LC-MS/MS coupled online assay.,  26  (2): [PMID:29254897] [10.1016/j.bmc.2017.12.011]

Source

Source(1):

• Scientific Literature