ID: ALA2392402

Max Phase: Preclinical

Molecular Formula: C11H16O3

Molecular Weight: 196.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C[C@@H](O)C[C@@]2(C)OC(=O)C=C12

Standard InChI:  InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m1/s1

Standard InChI Key:  XEVQXKKKAVVSMW-RDDDGLTNSA-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: 196.25

Molecular Weight (Monoisotopic): 196.1099

AlogP: 1.41

#Rotatable Bonds: 0

Polar Surface Area: 46.53

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: 1.11

CX LogD: 1.11

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: 2.98

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. Jin Q, Lee C, Lee JW, Yeon ET, Lee D, Han SB, Hong JT, Kim Y, Lee MK, Hwang BY..  (2014)  2-Phenoxychromones and prenylflavonoids from Epimedium koreanum and their inhibitory effects on LPS-induced nitric oxide and interleukin-1β production.,  77  (7): [PMID:24963714] [10.1021/np400831p]

3. Choi J, Yoon KD, Kim J..  (2018)  Chemical constituents from Taraxacum officinale and their α-glucosidase inhibitory activities.,  28  (3): [PMID:29254644] [10.1016/j.bmcl.2017.12.014]

4. 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