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Basic Information
Basic Information
Structure Compound Image
ID TCMI31135
Ingredient name Perulactone
Formula C30H46O7
PubChem CID 433638
InChIKey ODRFODNLKCBNIK-UHFFFAOYSA-N
IUPAC name [17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Canonical SMILES CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
Isomeric SMILES CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 518.7 Volume 538.276 Density 0.963
nHA 7 nHD 3 nRot 6
nRing 5 MaxRing 17 nHet 7
Eye Irritation 0.007 fChar 0 nRig 27
Flexibility 0.222 Stereo Centers 12 TPSA 113.29
logS -4.0 logP logD 3.0
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) 518.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.375
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.315 DILI 0.059
AMES 0.013 Rat Oral Acute Toxicity 0.146 FDAMDD 0.843
Skin Sensitization 0.031 Carcinogencity 0.108 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.521 Bioconcentration Factors 0.962
IGC50 4.805 LC50FM LC50DM 5.66
NR-AR 0.53 NR-AR-LBD 0.202 NR-AhR 0.002
NR-Aromatase 0.029 NR-ER 0.26 NR-ER-LBD 0.837
NR-PPAR-gamma 0.724 SR-ARE 0.185 SR-ATAD5 0.013
SR-HSE 0.404 SR-MMP 0.954
Basic Information
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