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Basic Information
Basic Information
Structure Compound Image
ID TCMI17001
Ingredient name Annoglabayin
Formula C38H62
PubChem CID 101366195
InChIKey MBCJFPLQIQHPRM-XQEMYRGFSA-N
IUPAC name (1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]tetracyclo[11.2.1.01,10.04,9]hexadecane
Canonical SMILES CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)C)C
Isomeric SMILES C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)[C@@H]5C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 518.9 Volume 597.352 Density 0.868
nHA 0 nHD 0 nRot 1
nRing 8 MaxRing 15 nHet 0
Eye Irritation 0.805 fChar 0 nRig 38
Flexibility 0.026 Stereo Centers 12 TPSA 0
logS -8.0 logP logD 8.0
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) 518.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 11.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.324
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.453 H-HT 0.346 DILI 0.066
AMES 0.0 Rat Oral Acute Toxicity 0.015 FDAMDD 0.838
Skin Sensitization 0.935 Carcinogencity 0.001 Eye Corrosion 0.98
Eye Irritation 0.805 Respiratory Toxicity 0.132 Bioconcentration Factors 2.41
IGC50 6.13 LC50FM LC50DM 6.769
NR-AR 0.007 NR-AR-LBD 0.004 NR-AhR 0.079
NR-Aromatase 0.103 NR-ER 0.231 NR-ER-LBD 0.044
NR-PPAR-gamma 0.007 SR-ARE 0.131 SR-ATAD5 0.154
SR-HSE 0.065 SR-MMP 0.298
Basic Information
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