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Basic Information
Basic Information
Structure Compound Image
ID TCMI00321
Ingredient name phytocassane E
Formula C20H28O3
PubChem CID 10519496
InChIKey MMRGGLJWHXYKLZ-ALKYXNQTSA-N
IUPAC name (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Canonical SMILES CC1C2CCC3C(C(=O)CC(C3(C2C(=O)C=C1C=C)C)O)(C)C
Isomeric SMILES C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](CC(=O)C3(C)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 316.4 Volume 344.632 Density 0.918
nHA 3 nHD 1 nRot 1
nRing 3 MaxRing 14 nHet 3
Eye Irritation 0.432 fChar 0 nRig 19
Flexibility 0.053 Stereo Centers 6 TPSA 54.37
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) 316.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.807
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.008 H-HT 0.464 DILI 0.112
AMES 0.047 Rat Oral Acute Toxicity 0.841 FDAMDD 0.92
Skin Sensitization 0.576 Carcinogencity 0.74 Eye Corrosion 0.714
Eye Irritation 0.432 Respiratory Toxicity 0.98 Bioconcentration Factors 0.888
IGC50 4.91 LC50FM LC50DM 6.934
NR-AR 0.748 NR-AR-LBD 0.726 NR-AhR 0.008
NR-Aromatase 0.822 NR-ER 0.172 NR-ER-LBD 0.474
NR-PPAR-gamma 0.046 SR-ARE 0.734 SR-ATAD5 0.119
SR-HSE 0.287 SR-MMP 0.807
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18841 Plant Poisoning 1.0040462856e-02
TCMD09821 Gram-Negative Bacterial Infections 1.0063450753e-02
TCMD07617 Endometrial Neoplasms 1.0082010164e-02
TCMD13113 Leishmaniasis, Cutaneous 1.0086470525e-02
TCMD21609 Skin Diseases, Infectious 1.0086570805e-02
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