Phytochemical Database for Neurological Disease

Phytochemical Name : Tuberostemospironine

Pubchem CID : 101449918

Molecular formula: C13H19NO4

Molecular weight : 253.290

Canonical SMILES : CC1C(C2(CCCCN3C2CCC3=O)OC1=O)O

Synonymes : Tuberostemospironine|142905-26-8

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H19NO4

Molecular weight (g/mol) : 253.290

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.850

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 67.760

Plasma TPSA : 66.840

Lipophilicity

Log P_o/w (iLOGP) : 1.800

Log P_o/w (XLOGP3) : 0.140

Log P_o/w (WLOGP) : 0.070

Log P_o/w (MLOGP) : 0.770

Log P_o/w (SILICOS-IT) : 0.750

Consensus Log P_o/w : 0.710

Water Solubility

Log S (ESOL) : -1.500

Solubility : 8.04E+00 mg/ml; 3.17E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.100

Solubility : 2.01E+01 mg/ml; 7.94E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.180

Solubility : 1.69E+01 mg/ml; 6.67E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 82.881

BBB permeant : -0.286

P-gp substrate : No

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) : -4.102

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Stemona alkaloids

Subclass : Tuberostemospironine-type alkaloids

Parent Level 1 : Tuberostemospironine-type alkaloids