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Basic Information
Basic Information
Structure Compound Image
ID TCMI30572
Ingredient name Orotinin
Formula C25H26O6
PubChem CID 21721831
InChIKey WHHZACYYTYNGSW-UHFFFAOYSA-N
IUPAC name 8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Canonical SMILES CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C
Isomeric SMILES CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 422.5 Volume 435.743 Density 0.969
nHA 6 nHD 3 nRot 3
nRing 4 MaxRing 14 nHet 6
Eye Irritation 0.505 fChar 0 nRig 24
Flexibility 0.125 Stereo Centers 1 TPSA 96.22
logS -3.0 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) 422.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.588
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.032 H-HT 0.844 DILI 0.864
AMES 0.017 Rat Oral Acute Toxicity 0.938 FDAMDD 0.891
Skin Sensitization 0.926 Carcinogencity 0.621 Eye Corrosion 0.003
Eye Irritation 0.505 Respiratory Toxicity 0.83 Bioconcentration Factors 1.158
IGC50 4.883 LC50FM LC50DM 6.634
NR-AR 0.003 NR-AR-LBD 0.194 NR-AhR 0.885
NR-Aromatase 0.839 NR-ER 0.516 NR-ER-LBD 0.833
NR-PPAR-gamma 0.839 SR-ARE 0.912 SR-ATAD5 0.321
SR-HSE 0.927 SR-MMP 0.979
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01480 Anaplastic astrocytoma 1.0035345397e-02
TCMD15424 Motion Sickness 1.0035345397e-02
TCMD12647 Juvenile nephropathic cystinosis (disorder) 1.0070694984e-02
TCMD22744 synovial sarcoma 1.0098153417e-03
TCMD21045 Scleral Disease 1.0112510320e-02
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