Phytochemical Database for Neurological Disease

Phytochemical Name : (18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene

Pubchem CID : 16745509

Molecular formula: C23H26O7

Molecular weight : 414.400

Canonical SMILES : CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C

Synonymes : Neokadsuranin|MLS000728493|SMR000445700|CHEMBL1310734|BDBM54826|cid_16745509|HMS2224N13

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H26O7

Molecular weight (g/mol) : 414.400

Num. heavy atoms : 30

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.480

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 109.930

Plasma TPSA : 64.610

Lipophilicity

Log P_o/w (iLOGP) : 3.780

Log P_o/w (XLOGP3) : 3.900

Log P_o/w (WLOGP) : 3.870

Log P_o/w (MLOGP) : 1.960

Log P_o/w (SILICOS-IT) : 4.080

Consensus Log P_o/w : 3.520

Water Solubility

Log S (ESOL) : -4.900

Solubility : 5.23E-03 mg/ml; 1.26E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.960

Solubility : 4.60E-03 mg/ml; 1.11E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.780

Solubility : 6.85E-04 mg/ml; 1.65E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.901

BBB permeant : -1.801

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.742

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins