Phytochemical Database for Neurological Disease

Phytochemical Name : Balsaminone A

Pubchem CID : 9798203

Molecular formula: C21H12O5

Molecular weight : 344.300

Canonical SMILES : COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O

Synonymes : Balsaminone A|20-Hydroxy-21-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H12O5

Molecular weight (g/mol) : 344.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 19

Fraction Csp3 : 0.050

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 95.540

Plasma TPSA : 76.740

Lipophilicity

Log P_o/w (iLOGP) : 2.520

Log P_o/w (XLOGP3) : 4.470

Log P_o/w (WLOGP) : 4.080

Log P_o/w (MLOGP) : 1.450

Log P_o/w (SILICOS-IT) : 4.500

Consensus Log P_o/w : 3.400

Water Solubility

Log S (ESOL) : -5.270

Solubility : 1.87E-03 mg/ml; 5.42E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.800

Solubility : 5.44E-04 mg/ml; 1.58E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -7.330

Solubility : 1.63E-05 mg/ml; 4.73E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.634

BBB permeant : -0.319

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans