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Basic Information
Basic Information
Structure Compound Image
ID TCMI02709
Ingredient name (E)-caffeoyl-CoA
Formula C30H38N7O19P3S-4
PubChem CID 45266599
InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-J
IUPAC name [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
Canonical SMILES CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C=C4)O)O)O
Isomeric SMILES CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 925.6 Volume 780.919 Density 1.185
nHA 26 nHD 8 nRot 24
nRing 4 MaxRing 9 nHet 30
Eye Irritation 0.008 fChar -4 nRig 28
Flexibility 0.857 Stereo Centers 7 TPSA 415.41
logS -3.0 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) 925.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 26 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 24 Yes
Quantitative estimation of drug-likeness  :  0.025
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.166 DILI 0.991
AMES 0.939 Rat Oral Acute Toxicity 0.172 FDAMDD 0.971
Skin Sensitization 0.879 Carcinogencity 0.233 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.893 Bioconcentration Factors 0.272
IGC50 4.336 LC50FM LC50DM 6.2
NR-AR 0.127 NR-AR-LBD 0.004 NR-AhR 0.026
NR-Aromatase 0.021 NR-ER 0.905 NR-ER-LBD 0.167
NR-PPAR-gamma 0.247 SR-ARE 0.032 SR-ATAD5 0.01
SR-HSE 0.001 SR-MMP 0.136
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09010 Foreign-Body Reaction 1.0008550209e-06
TCMD09588 gliosarcoma 1.0009670166e-05
TCMD23268 Tooth Demineralization 1.0026320653e-04
TCMD11542 Idiopathic pulmonary arterial hypertension 1.0038043375e-07
TCMD10339 Hepatopulmonary Syndrome 1.0041292818e-06
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