PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Suchilactone
PCNDIDS0172
Pubchem CID : 132350840
Molecular formula: C21H20O6

Molecular weight : 368.400

Canonical SMILES : COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4)OC

Synonymes : Suchilactone|50816-74-5

Structure
3D structure 2D structure
132350840
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H20O6
Molecular weight (g/mol) : 368.400
Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.290
Num. rotatable bonds : 5
Num. H-bond acceptors : 6
Num. H-bond donors : 0
Molar Refractivity : 98.470
Plasma TPSA : 63.220

Lipophilicity

Log Po/w (iLOGP) : 3.170
Log Po/w (XLOGP3) : 3.750
Log Po/w (WLOGP) : 3.120
Log Po/w (MLOGP) : 2.450
Log Po/w (SILICOS-IT) : 4.380
Consensus Log Po/w : 3.370

Water Solubility

Log S (ESOL) : -4.490
Solubility : 1.20E-02 mg/ml; 3.27E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.770
Solubility : 6.25E-03 mg/ml; 1.70E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.810
Solubility : 5.67E-04 mg/ml; 1.54E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.674
BBB permeant : -0.748
P-gp substrate : No
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) : -2.699

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lignans, neolignans and related compounds
Class : Furanoid lignans
Subclass : Tetrahydrofuran lignans
Parent Level 1 : 9,9'-epoxylignans