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Basic Information
Basic Information
Structure Compound Image
ID TCMI35818
Ingredient name Vitisinol
Formula C30H22O12
PubChem CID 95224825
InChIKey BDMACDVLTOBWFC-ONIWADQESA-N
IUPAC name (2R,2'R,3R,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
Canonical SMILES C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O
Isomeric SMILES C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@]4([C@H](OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 574.11 Volume 538.75 Density 1.066
nHA 12 nHD 8 nRot 2
nRing 7 MaxRing 13 nHet 12
Eye Irritation 0.919 fChar 0 nRig 38
Flexibility 0.053 Stereo Centers 4 TPSA 206.6
logS -5.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 574.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.099
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.016 H-HT 0.053 DILI 0.733
AMES 0.382 Rat Oral Acute Toxicity 0.965 FDAMDD 0.894
Skin Sensitization 0.972 Carcinogencity 0.076 Eye Corrosion 0.003
Eye Irritation 0.919 Respiratory Toxicity 0.026 Bioconcentration Factors 1.156
IGC50 4.746 LC50FM LC50DM 6.386
NR-AR 0.002 NR-AR-LBD 0.069 NR-AhR 0.36
NR-Aromatase 0.28 NR-ER 0.647 NR-ER-LBD 0.867
NR-PPAR-gamma 0.272 SR-ARE 0.24 SR-ATAD5 0.101
SR-HSE 0.931 SR-MMP 0.944
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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