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Basic Information
Basic Information
Structure Compound Image
ID TCMI25759
Ingredient name Iridal
Formula C30H50O3
PubChem CID 5318463
InChIKey KWHXMASXPBOSRE-JKIIOOKNSA-N
IUPAC name (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal
Canonical SMILES CC(=CCCC(=CCCC(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)C)C
Isomeric SMILES CC(=CCC/C(=C/CC/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)/C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 458.38 Volume 532.068 Density 0.862
nHA 3 nHD 2 nRot 13
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.101 fChar 0 nRig 11
Flexibility 1.182 Stereo Centers 3 TPSA 57.53
logS -5.0 logP logD 5.0
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) 458.38 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 13 Yes
Quantitative estimation of drug-likeness  :  0.169
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.734 DILI 0.015
AMES 0.001 Rat Oral Acute Toxicity 0.001 FDAMDD 0.745
Skin Sensitization 0.927 Carcinogencity 0.045 Eye Corrosion 0.031
Eye Irritation 0.101 Respiratory Toxicity 0.962 Bioconcentration Factors 2.467
IGC50 4.597 LC50FM LC50DM 6.183
NR-AR 0.039 NR-AR-LBD 0.107 NR-AhR 0.003
NR-Aromatase 0.815 NR-ER 0.134 NR-ER-LBD 0.067
NR-PPAR-gamma 0.093 SR-ARE 0.919 SR-ATAD5 0.012
SR-HSE 0.405 SR-MMP 0.903
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01004 Afebrile seizure 1.0094074513e-03
TCMD06956 Disorder of electrolytes 1.0094074513e-03
TCMD07451 ehrlichiosis chafeensis (diagnosis) 1.0094074513e-03
TCMD08019 EPISODIC PAIN SYNDROME, FAMILIAL, 2 1.0094074513e-03
TCMD21451 Short QT Syndrome 3 1.0107059394e-02
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