Phytochemical Database for Neurological Disease

Phytochemical Name : Sanggenol N

Pubchem CID : 42608051

Molecular formula: C25H26O6

Molecular weight : 422.500

Canonical SMILES : CC(=CCC1=CC(=C(C2=C1OC(C=C2)(C)C)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C

Synonymes : Sanggenol N|(2S)-5,7,2'-Trihydroxy-5'-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone|LMPK12140525

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H26O6

Molecular weight (g/mol) : 422.500

Num. heavy atoms : 31

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.320

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 119.410

Plasma TPSA : 96.220

Lipophilicity

Log P_o/w (iLOGP) : 3.600

Log P_o/w (XLOGP3) : 5.240

Log P_o/w (WLOGP) : 4.770

Log P_o/w (MLOGP) : 2.280

Log P_o/w (SILICOS-IT) : 4.720

Consensus Log P_o/w : 4.120

Water Solubility

Log S (ESOL) : -5.850

Solubility : 5.98E-04 mg/ml; 1.42E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.010

Solubility : 4.13E-05 mg/ml; 9.79E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.460

Solubility : 1.48E-03 mg/ml; 3.51E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.737

BBB permeant : -0.850

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavans

Parent Level 1 : 3'-prenylated flavans