PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Schizonepetoside B
PCNDIDS0057
Pubchem CID : 5248526
Molecular formula: C16H26O7

Molecular weight : 330.370

Canonical SMILES : CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C

Synonymes : Schizonepetoside B|CHEBI:81233|2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one|C17635|Q27155174

Structure
3D structure 2D structure
5248526
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H26O7
Molecular weight (g/mol) : 330.370
Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.940
Num. rotatable bonds : 2
Num. H-bond acceptors : 7
Num. H-bond donors : 3
Molar Refractivity : 79.660
Plasma TPSA : 105.450

Lipophilicity

Log Po/w (iLOGP) : 2.090
Log Po/w (XLOGP3) : -0.310
Log Po/w (WLOGP) : -0.400
Log Po/w (MLOGP) : -0.780
Log Po/w (SILICOS-IT) : 0.280
Consensus Log Po/w : 0.180

Water Solubility

Log S (ESOL) : -1.560
Solubility : 9.08E+00 mg/ml; 2.75E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.440
Solubility : 1.19E+01 mg/ml; 3.60E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.400
Solubility : 1.32E+02 mg/ml; 3.99E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 54.621
BBB permeant : -0.808
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.086

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Pyranodioxins
Subclass :
Parent Level 1 : Pyranodioxins