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Basic Information
Basic Information
Structure Compound Image
ID TCMI26823
Ingredient name Kansenol
Formula C30H48O2
PubChem CID 21629619
InChIKey LSUPOESQARLSMN-PVLXGJMFSA-N
IUPAC name (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CC(CC=CC(C)(C)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Isomeric SMILES C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 440.7 Volume 502.881 Density 0.876
nHA 2 nHD 2 nRot 4
nRing 4 MaxRing 17 nHet 2
Eye Irritation 0.032 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 7 TPSA 40.46
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) 440.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.453
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.221 H-HT 0.715 DILI 0.006
AMES 0.001 Rat Oral Acute Toxicity 0.352 FDAMDD 0.951
Skin Sensitization 0.962 Carcinogencity 0.757 Eye Corrosion 0.021
Eye Irritation 0.032 Respiratory Toxicity 0.986 Bioconcentration Factors 3.024
IGC50 4.17 LC50FM LC50DM 6.104
NR-AR 0.779 NR-AR-LBD 0.633 NR-AhR 0
NR-Aromatase 0.676 NR-ER 0.585 NR-ER-LBD 0.807
NR-PPAR-gamma 0.029 SR-ARE 0.755 SR-ATAD5 0.22
SR-HSE 0.165 SR-MMP 0.945
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21084 Scoliosis, unspecified 1.0063775614e-02
TCMD09468 Germ cell tumor 1.0106893849e-05
TCMD15065 Migraine Disorders 1.0111905790e-02
TCMD10349 HER2-positive carcinoma of breast 1.0218802132e-05
TCMD05179 Collagen Diseases 1.0328833279e-04
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