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Basic Information
Basic Information
Structure Compound Image
ID TCMI24724
Ingredient name (1S,3R,4R,6S,8S,9R,10R,13R,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
Formula C20H34O6
PubChem CID 154496696
InChIKey BWMFRQKICHXLSH-ZZZNUFMVSA-N
IUPAC name (1S,3R,4R,6S,8S,9R,10R,13R,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
Canonical SMILES CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
Isomeric SMILES C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@@H]3O)(C)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 370.5 Volume 372.992 Density 0.993
nHA 6 nHD 6 nRot 0
nRing 4 MaxRing 15 nHet 6
Eye Irritation 0.109 fChar 0 nRig 19
Flexibility 0 Stereo Centers 10 TPSA 121.38
logS -3.0 logP logD 0.0
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) 370.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.361
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.129 H-HT 0.238 DILI 0.035
AMES 0.037 Rat Oral Acute Toxicity 0.981 FDAMDD 0.989
Skin Sensitization 0.562 Carcinogencity 0.204 Eye Corrosion 0.004
Eye Irritation 0.109 Respiratory Toxicity 0.974 Bioconcentration Factors 0.374
IGC50 2.68 LC50FM LC50DM 4.812
NR-AR 0.955 NR-AR-LBD 0.899 NR-AhR 0.025
NR-Aromatase 0.813 NR-ER 0.147 NR-ER-LBD 0.006
NR-PPAR-gamma 0.025 SR-ARE 0.091 SR-ATAD5 0.556
SR-HSE 0.051 SR-MMP 0.872
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02795 bilateral breast cancer 1.0474661324e-04
TCMD12399 Invasive Ductal Breast Carcinoma 1.0536411785e-02
TCMD00713 Adenosarcoma 1.0595873475e-03
TCMD01386 Amyloidosis 1.0632636801e-06
TCMD14181 Malignant neoplasm of pancreas 1.0694486518e-02
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