Phytochemical Database for Neurological Disease

Phytochemical Name : Salviolone

Pubchem CID : 10355691

Molecular formula: C18H20O2

Molecular weight : 268.300

Canonical SMILES : CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O

Synonymes : Salviolone|119400-86-1|9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl-|9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one|SCHEMBL6361506|AKOS040763459|HY-122506|CS-0085885

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20O2

Molecular weight (g/mol) : 268.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 11

Fraction Csp3 : 0.390

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 84.140

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.020

Log P_o/w (XLOGP3) : 3.100

Log P_o/w (WLOGP) : 3.830

Log P_o/w (MLOGP) : 3.200

Log P_o/w (SILICOS-IT) : 4.980

Consensus Log P_o/w : 3.620

Water Solubility

Log S (ESOL) : -3.860

Solubility : 3.67E-02 mg/ml; 1.37E-04 mol/l

Class : Soluble

Log S (Ali) : -3.550

Solubility : 7.54E-02 mg/ml; 2.81E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -6.080

Solubility : 2.22E-04 mg/ml; 8.26E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.472

BBB permeant : 0.234

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.511

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Tanshinones, isotanshinones, and derivatives