ID: ALA4642124

Max Phase: Preclinical

Molecular Formula: C15H18O3

Molecular Weight: 246.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2c(c1)[C@H](C)C[C@H](O)[C@@H]1C(=O)OC[C@@H]21

Standard InChI:  InChI=1S/C15H18O3/c1-8-3-4-10-11(5-8)9(2)6-13(16)14-12(10)7-18-15(14)17/h3-5,9,12-14,16H,6-7H2,1-2H3/t9-,12+,13+,14-/m1/s1

Standard InChI Key:  FJGFQQQBFVCDNN-IGJVIKARSA-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: 246.31

Molecular Weight (Monoisotopic): 246.1256

AlogP: 2.12

#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: 2.26

CX LogD: 2.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 1.58

References

1. Wang M, Du JX, Hui-Xiang Y, Dai Q, Liu YP, He J, Wang Y, Li ZH, Feng T, Liu JK..  (2020)  Sesquiterpenoids from Cultures of the Basidiomycetes Irpex lacteus.,  83  (5): [PMID:32315183] [10.1021/acs.jnatprod.9b01177]

Source

Source(1):

• Scientific Literature