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Basic Information
Basic Information
Structure Compound Image
ID TCMI00805
Ingredient name Schizandrin C
Formula C22H24O6
PubChem CID 443027
InChIKey HTBWBWWADZJXID-TXEJJXNPSA-N
IUPAC name (12S,13R)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene
Canonical SMILES CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3
Isomeric SMILES C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 384.428 Volume 383.208 Density 1.002
nHA 6 nHD 0 nRot 2
nRing 5 MaxRing 22 nHet 6
Eye Irritation 0.315 fChar 0 nRig 26
Flexibility 0.077 Stereo Centers 2 TPSA 55.38
logS -6.0 logP logD 4.0
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) 384.428 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.774
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.136 H-HT 0.147 DILI 0.796
AMES 0.247 Rat Oral Acute Toxicity 0.02 FDAMDD 0.29
Skin Sensitization 0.647 Carcinogencity 0.959 Eye Corrosion 0.003
Eye Irritation 0.315 Respiratory Toxicity 0.683 Bioconcentration Factors 2.589
IGC50 3.97 LC50FM LC50DM 6.696
NR-AR 0.042 NR-AR-LBD 0.027 NR-AhR 0.975
NR-Aromatase 0.454 NR-ER 0.271 NR-ER-LBD 0.308
NR-PPAR-gamma 0.001 SR-ARE 0.653 SR-ATAD5 0.702
SR-HSE 0.465 SR-MMP 0.827
Basic Information
Related Targets
Basic Information
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