PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Gemin A
PCNDIDG0042
Pubchem CID : 16129624
Molecular formula: C82H56O52

Molecular weight : 1873.300

Canonical SMILES : C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C7C(O6)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

Synonymes : Gemin A|CHEBI:5297|Q27106708

Structure
3D structure 2D structure
16129624
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C82H56O52
Molecular weight (g/mol) : 1873.300
Num. heavy atoms : 134
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.000
Num. rotatable bonds : 14
Num. H-bond acceptors : 52
Num. H-bond donors : 29
Molar Refractivity : 0.000
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 0.000
Log Po/w (XLOGP3) : 0.000
Log Po/w (WLOGP) : 0.000
Log Po/w (MLOGP) : 0.000
Log Po/w (SILICOS-IT) : 0.000
Consensus Log Po/w : 0.000

Water Solubility

Log S (ESOL) : 0.000
Solubility : mg/ml; mol/l
Class :
Log S (Ali) : 0.000
Solubility : mg/ml; mol/l
Class :
Log S (SILICOS-IT) : 0.000
Solubility : mg/ml; mol/l
Class :

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -7.969
P-gp substrate :
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.735

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.000

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Tannins
Subclass : Hydrolyzable tannins
Parent Level 1 : Hydrolyzable tannins