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Basic Information
Basic Information
Structure Compound Image
ID TCMI28786
Ingredient name methyl ganoderate B
Formula C31H46O7
PubChem CID 21632955
InChIKey RDZRNUXQSVYSHW-DEPVCMHBSA-N
IUPAC name methyl (6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Canonical SMILES CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
Isomeric SMILES C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 530.7 Volume 558.855 Density 0.949
nHA 7 nHD 2 nRot 7
nRing 4 MaxRing 17 nHet 7
Eye Irritation 0.01 fChar 0 nRig 24
Flexibility 0.292 Stereo Centers 9 TPSA 117.97
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) 530.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.494
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.067 H-HT 0.242 DILI 0.117
AMES 0.018 Rat Oral Acute Toxicity 0.632 FDAMDD 0.971
Skin Sensitization 0.303 Carcinogencity 0.101 Eye Corrosion 0.004
Eye Irritation 0.01 Respiratory Toxicity 0.973 Bioconcentration Factors 0.328
IGC50 3.782 LC50FM LC50DM 5.826
NR-AR 0.919 NR-AR-LBD 0.911 NR-AhR 0.134
NR-Aromatase 0.67 NR-ER 0.117 NR-ER-LBD 0.029
NR-PPAR-gamma 0.053 SR-ARE 0.144 SR-ATAD5 0.799
SR-HSE 0.148 SR-MMP 0.953
Basic Information
Related Targets
Basic Information
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