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Basic Information
Basic Information
Structure Compound Image
ID TCMI35304
Ingredient name Triphyllol
Formula C32H54O
PubChem CID 118987266
InChIKey SCZACXVTRCZQAH-RNPXHUNCSA-N
IUPAC name (1S,3R,6S,11S,12S,15S,16R)-15-[(2S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Canonical SMILES CCC(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(=C)C
Isomeric SMILES CCC(CC[C@H](C)[C@@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)C(=C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 454.42 Volume 525.399 Density 0.865
nHA 1 nHD 1 nRot 6
nRing 5 MaxRing 18 nHet 1
Eye Irritation 0.044 fChar 0 nRig 23
Flexibility 0.261 Stereo Centers 10 TPSA 20.23
logS -7.0 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) 454.42 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.397
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.872 H-HT 0.446 DILI 0.061
AMES 0.003 Rat Oral Acute Toxicity 0.718 FDAMDD 0.944
Skin Sensitization 0.942 Carcinogencity 0.302 Eye Corrosion 0.08
Eye Irritation 0.044 Respiratory Toxicity 0.874 Bioconcentration Factors 2.103
IGC50 4.81 LC50FM LC50DM 7.051
NR-AR 0.964 NR-AR-LBD 0.98 NR-AhR 0
NR-Aromatase 0.204 NR-ER 0.878 NR-ER-LBD 0.968
NR-PPAR-gamma 0.048 SR-ARE 0.238 SR-ATAD5 0.117
SR-HSE 0.169 SR-MMP 0.878
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11115 Hypertensive disease 1.2698053989e-02
TCMD06680 Diabetes 1.3029790996e-02
TCMD08671 Fatty Liver Disease 1.3312307369e-03
TCMD08187 Essential Hypertension 1.5098074925e-03
TCMD06707 Diabetes Mellitus, Non-Insulin-Dependent 1.7066467973e-02
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