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Basic Information
Basic Information
Structure Compound Image
ID TCMI35623
Ingredient name Valtrate
Formula C22H30O8
PubChem CID 442436
InChIKey BDIAUFOIMFAIPU-KVJIRVJXSA-N
IUPAC name [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
Canonical SMILES CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C
Isomeric SMILES CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 422.474 Volume 420.538 Density 1.004
nHA 8 nHD 0 nRot 11
nRing 3 MaxRing 9 nHet 8
Eye Irritation 0.023 fChar 0 nRig 16
Flexibility 0.688 Stereo Centers 4 TPSA 100.66
logS -4.0 logP logD 3.0
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) 422.474 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.334
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.125 H-HT 0.792 DILI 0.697
AMES 0.995 Rat Oral Acute Toxicity 0.832 FDAMDD 0.878
Skin Sensitization 0.867 Carcinogencity 0.959 Eye Corrosion 0.006
Eye Irritation 0.023 Respiratory Toxicity 0.954 Bioconcentration Factors 0.782
IGC50 3.586 LC50FM LC50DM 6.647
NR-AR 0.105 NR-AR-LBD 0.132 NR-AhR 0.009
NR-Aromatase 0.009 NR-ER 0.487 NR-ER-LBD 0.751
NR-PPAR-gamma 0.013 SR-ARE 0.07 SR-ATAD5 0.421
SR-HSE 0.466 SR-MMP 0.781
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13220 Leukemia, Plasma Cell 1.1726525185e-02
TCMD07527 Encephalopathies 1.3421462251e-02
TCMD08685 Febrile Convulsions 1.3758595259e-02
TCMD05893 Coronary heart disease 1.7332490862e-03
TCMD12701 Kashin-Beck Disease 2.2038485423e-02
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