Phytochemical Database for Neurological Disease

Phytochemical Name : Monachosorin A

Pubchem CID : 5319870

Molecular formula: C26H28O4

Molecular weight : 404.500

Canonical SMILES : CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2

Synonymes : Monachosorin A|100217-75-2|MonachosorinA

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C26H28O4

Molecular weight (g/mol) : 404.500

Num. heavy atoms : 30

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.380

Num. rotatable bonds : 5

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 118.910

Plasma TPSA : 74.600

Lipophilicity

Log P_o/w (iLOGP) : 3.260

Log P_o/w (XLOGP3) : 3.780

Log P_o/w (WLOGP) : 3.520

Log P_o/w (MLOGP) : 2.780

Log P_o/w (SILICOS-IT) : 7.370

Consensus Log P_o/w : 4.140

Water Solubility

Log S (ESOL) : -4.700

Solubility : 8.16E-03 mg/ml; 2.02E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.040

Solubility : 3.69E-03 mg/ml; 9.11E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -7.930

Solubility : 4.74E-06 mg/ml; 1.17E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.637

BBB permeant : 0.008

P-gp substrate : Yes

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) : -2.802

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Indanes

Subclass : Indanones

Parent Level 1 : Indanones