PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Rubschisantherin
PCNDIDR0048
Pubchem CID : 73353444
Molecular formula: C25H30O8

Molecular weight : 458.500

Canonical SMILES : CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C)OC)OC)OC)OC)OCO3

Synonymes : Rubschisantherin|CHEMBL2386335

Structure
3D structure 2D structure
73353444
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H30O8
Molecular weight (g/mol) : 458.500
Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.480
Num. rotatable bonds : 6
Num. H-bond acceptors : 8
Num. H-bond donors : 0
Molar Refractivity : 121.850
Plasma TPSA : 81.680

Lipophilicity

Log Po/w (iLOGP) : 3.830
Log Po/w (XLOGP3) : 4.590
Log Po/w (WLOGP) : 4.220
Log Po/w (MLOGP) : 2.330
Log Po/w (SILICOS-IT) : 4.500
Consensus Log Po/w : 3.890

Water Solubility

Log S (ESOL) : -5.450
Solubility : 1.64E-03 mg/ml; 3.57E-06 mol/l
Class : Moderately soluble
Log S (Ali) : -6.030
Solubility : 4.28E-04 mg/ml; 9.34E-07 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.310
Solubility : 2.23E-04 mg/ml; 4.86E-07 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.756
BBB permeant : -1.121
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) : -2.733

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Tannins
Subclass : Hydrolyzable tannins
Parent Level 1 : Hydrolyzable tannins