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Basic Information
Basic Information
Structure Compound Image
ID TCMI10039
Ingredient name 3-epi-resibufogenin
Formula C24H32O4
PubChem CID 70684536
InChIKey ATLJNLYIJOCWJE-PYPJTOMLSA-N
IUPAC name 5-[(1R,2S,4R,6R,7R,10S,11S,14R,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Canonical SMILES CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O
Isomeric SMILES C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 384.516 Volume 399.573 Density 0.962
nHA 4 nHD 1 nRot 1
nRing 6 MaxRing 18 nHet 4
Eye Irritation 0.089 fChar 0 nRig 29
Flexibility 0.034 Stereo Centers 9 TPSA 62.97
logS -5.0 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) 384.516 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.735
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.921 H-HT 0.81 DILI 0.435
AMES 0.01 Rat Oral Acute Toxicity 0.963 FDAMDD 0.963
Skin Sensitization 0.301 Carcinogencity 0.277 Eye Corrosion 0.025
Eye Irritation 0.089 Respiratory Toxicity 0.968 Bioconcentration Factors 2.125
IGC50 4.754 LC50FM LC50DM 6.792
NR-AR 0.727 NR-AR-LBD 0.817 NR-AhR 0.002
NR-Aromatase 0.463 NR-ER 0.45 NR-ER-LBD 0.133
NR-PPAR-gamma 0.952 SR-ARE 0.509 SR-ATAD5 0.18
SR-HSE 0.442 SR-MMP 0.848
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13966 MAJOR AFFECTIVE DISORDER 4 1.0315317196e-02
TCMD13967 MAJOR AFFECTIVE DISORDER 6 1.0315317196e-02
TCMD13964 MAJOR AFFECTIVE DISORDER 1 1.0549404812e-02
TCMD20914 Sandhoff Disease 1.0653452181e-03
TCMD09168 GALACTOSIALIDOSIS 1.0674474753e-02
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