Phytochemical Database for Neurological Disease

Phytochemical Name : Helichrysin A

Pubchem CID : 3483754

Molecular formula: C21H22O10

Molecular weight : 434.400

Canonical SMILES : C1C(OC2=C(C1=O)C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

Synonymes : Salipurposide|Helichrysin B|MEGxp0_001345|FT-0700665

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O10

Molecular weight (g/mol) : 434.400

Num. heavy atoms : 31

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.380

Num. rotatable bonds : 4

Num. H-bond acceptors : 10

Num. H-bond donors : 6

Molar Refractivity : 103.690

Plasma TPSA : 166.140

Lipophilicity

Log P_o/w (iLOGP) : 2.000

Log P_o/w (XLOGP3) : 0.100

Log P_o/w (WLOGP) : -0.340

Log P_o/w (MLOGP) : -1.420

Log P_o/w (SILICOS-IT) : -0.110

Consensus Log P_o/w : 0.040

Water Solubility

Log S (ESOL) : -2.620

Solubility : 1.05E+00 mg/ml; 2.41E-03 mol/l

Class : Soluble

Log S (Ali) : -3.140

Solubility : 3.12E-01 mg/ml; 7.18E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.710

Solubility : 8.55E+00 mg/ml; 1.97E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 44.000

BBB permeant : -1.228

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides