Phytochemical Database for Neurological Disease

Phytochemical Name : Tomentolide B

Pubchem CID : 5321974

Molecular formula: C22H24O5

Molecular weight : 368.400

Canonical SMILES : CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C

Synonymes : Tomentolide B|22562-08-9

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H24O5

Molecular weight (g/mol) : 368.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.450

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 105.370

Plasma TPSA : 65.740

Lipophilicity

Log P_o/w (iLOGP) : 3.430

Log P_o/w (XLOGP3) : 4.180

Log P_o/w (WLOGP) : 4.420

Log P_o/w (MLOGP) : 2.770

Log P_o/w (SILICOS-IT) : 5.210

Consensus Log P_o/w : 4.000

Water Solubility

Log S (ESOL) : -4.900

Solubility : 4.64E-03 mg/ml; 1.26E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.270

Solubility : 1.98E-03 mg/ml; 5.38E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.390

Solubility : 1.49E-04 mg/ml; 4.04E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.417

BBB permeant : -0.559

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) : -2.815

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Pyranocoumarins

Parent Level 1 : Angular pyranocoumarins