ID: ALA2376099

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cc2c(c(O)c1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2

Standard InChI:  InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1

Standard InChI Key:  RCVGXYUBWJMZTF-MGPUTAFESA-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: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 4.43

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 2.24

References

1. Fischedick JT, Standiford M, Johnson DA, Johnson JA..  (2013)  Structure activity relationship of phenolic diterpenes from Salvia officinalis as activators of the nuclear factor E2-related factor 2 pathway.,  21  (9): [PMID:23507152] [10.1016/j.bmc.2013.02.019]

Source

Source(1):

• Scientific Literature