PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : Ancovenin
PCNDIDA0128
Pubchem CID : 139589045
Molecular formula: C85H121N23O25S3

Molecular weight : 1961.200

Canonical SMILES : CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC(C(=O)NC(CS1)C(=O)NC(=C)C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(C)C)CC5=CC=CC=C5)NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)CC(=O)O)CC(=O)N)C(=O)NC(CCCCN)C(=O)O)C)N)C(C)C)CCC(=O)N)CO)CC6=CNC7=CC=CC=C76

Synonymes :

Structure
3D structure 2D structure
139589045
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C85H121N23O25S3
Molecular weight (g/mol) : 1961.200
Num. heavy atoms : 136
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.000
Num. rotatable bonds : 22
Num. H-bond acceptors : 30
Num. H-bond donors : 25
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) : 0.000
BBB permeant : -3.116
P-gp substrate :
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
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 : Organic acids and derivatives
Class : Peptidomimetics
Subclass : Hybrid peptides
Parent Level 1 : Hybrid peptides