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Basic Information
Basic Information
Structure Compound Image
ID TCMI14888
Ingredient name 7-fernene
Formula C30H50
PubChem CID 5317336
InChIKey NYHSEYGDWZMIEZ-NFNBTVLPSA-N
IUPAC name (5aS,11aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Canonical SMILES CC(C)C1CCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C
Isomeric SMILES CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4C3=CCC5[C@@]4(CCCC5(C)C)C)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 410.7 Volume 482.017 Density 0.851
nHA 0 nHD 0 nRot 1
nRing 5 MaxRing 21 nHet 0
Eye Irritation 0.385 fChar 0 nRig 25
Flexibility 0.04 Stereo Centers 8 TPSA 0
logS -7.0 logP logD 6.0
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) 410.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 9.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.378
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.191 DILI 0.016
AMES 0.006 Rat Oral Acute Toxicity 0.183 FDAMDD 0.773
Skin Sensitization 0.056 Carcinogencity 0.04 Eye Corrosion 0.136
Eye Irritation 0.385 Respiratory Toxicity 0.971 Bioconcentration Factors 2.836
IGC50 5.381 LC50FM LC50DM 6.766
NR-AR 0.01 NR-AR-LBD 0.019 NR-AhR 0
NR-Aromatase 0.509 NR-ER 0.31 NR-ER-LBD 0.733
NR-PPAR-gamma 0.017 SR-ARE 0.187 SR-ATAD5 0.005
SR-HSE 0.125 SR-MMP 0.745
Basic Information
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Basic Information
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