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Basic Information
Basic Information
Structure Compound Image
ID TCMI17062
Ingredient name (S)-2-(4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-7-ol
Formula C20H22O3
PubChem CID 10990534
InChIKey HORNIGLAKNPZGF-IBGZPJMESA-N
IUPAC name (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
Canonical SMILES CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C
Isomeric SMILES CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 310.16 Volume 336.722 Density 0.921
nHA 3 nHD 2 nRot 3
nRing 3 MaxRing 10 nHet 3
Eye Irritation 0.883 fChar 0 nRig 18
Flexibility 0.167 Stereo Centers 1 TPSA 49.69
logS -4.0 logP logD 4.0
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) 310.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.81
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.05 H-HT 0.649 DILI 0.085
AMES 0.08 Rat Oral Acute Toxicity 0.109 FDAMDD 0.912
Skin Sensitization 0.897 Carcinogencity 0.269 Eye Corrosion 0.005
Eye Irritation 0.883 Respiratory Toxicity 0.597 Bioconcentration Factors 2.064
IGC50 5.08 LC50FM LC50DM 6.573
NR-AR 0.532 NR-AR-LBD 0.408 NR-AhR 0.853
NR-Aromatase 0.787 NR-ER 0.97 NR-ER-LBD 0.976
NR-PPAR-gamma 0.716 SR-ARE 0.886 SR-ATAD5 0.335
SR-HSE 0.801 SR-MMP 0.975
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08187 Essential Hypertension 1.0721714450e-03
TCMD06043 Crohn's disease of the ileum 1.0841722866e-04
TCMD21623 Skin lesion 1.0883836942e-02
TCMD00389 Acute Coronary Syndrome 1.0907250913e-02
TCMD07639 Endometriosis of ovary 1.1164557479e-06
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