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Basic Information
Basic Information
Structure Compound Image
ID TCMI22254
Ingredient name Diosulpecin A
Formula C39H56O3
PubChem CID 21582590
InChIKey LUJLGKGMUFEQQU-YSAFWIGWSA-N
IUPAC name [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILES CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C
Isomeric SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 572.9 Volume 642.313 Density 0.891
nHA 3 nHD 1 nRot 5
nRing 6 MaxRing 21 nHet 3
Eye Irritation 0.933 fChar 0 nRig 34
Flexibility 0.147 Stereo Centers 10 TPSA 46.53
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) 572.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.222
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.111 H-HT 0.089 DILI 0.032
AMES 0.002 Rat Oral Acute Toxicity 0.011 FDAMDD 0.792
Skin Sensitization 0.943 Carcinogencity 0.005 Eye Corrosion 0.991
Eye Irritation 0.933 Respiratory Toxicity 0.219 Bioconcentration Factors 2.5
IGC50 6.446 LC50FM LC50DM 6.974
NR-AR 0.029 NR-AR-LBD 0.908 NR-AhR 0.045
NR-Aromatase 0.082 NR-ER 0.459 NR-ER-LBD 0.806
NR-PPAR-gamma 0.612 SR-ARE 0.553 SR-ATAD5 0.852
SR-HSE 0.414 SR-MMP 0.903
Basic Information
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