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Basic Information
Basic Information
Structure Compound Image
ID TCMI18376
Ingredient name Borrelidin
Formula C28H43NO6
PubChem CID 6436801
InChIKey OJCKRNPLOZHAOU-UGKRXNSESA-N
IUPAC name (1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Canonical SMILES CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C
Isomeric SMILES C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\C=C\C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 489.653 Volume 523.65 Density 0.934
nHA 7 nHD 3 nRot 2
nRing 2 MaxRing 18 nHet 7
Eye Irritation 0.058 fChar 0 nRig 26
Flexibility 0.077 Stereo Centers 9 TPSA 127.85
logS -4.0 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) 489.653 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.482
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.02 H-HT 0.985 DILI 0.979
AMES 0.084 Rat Oral Acute Toxicity 0.575 FDAMDD 0.939
Skin Sensitization 0.939 Carcinogencity 0.662 Eye Corrosion 0.009
Eye Irritation 0.058 Respiratory Toxicity 0.967 Bioconcentration Factors 0.405
IGC50 3.826 LC50FM LC50DM 4.07
NR-AR 0.68 NR-AR-LBD 0.12 NR-AhR 0.016
NR-Aromatase 0.504 NR-ER 0.5 NR-ER-LBD 0.304
NR-PPAR-gamma 0.957 SR-ARE 0.881 SR-ATAD5 0.005
SR-HSE 0.129 SR-MMP 0.422
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12247 Intervertebral Disc Disease 1.0138591721e-02
TCMD19948 Purpura, Thrombocytopenic 1.0146725560e-03
TCMD15085 Mild Cognitive Impairment 1.0173469219e-04
TCMD16694 Neuronopathy, Distal Hereditary Motor, Type Va 1.0173469219e-04
TCMD23211 Tick Infestations 1.0173469219e-04
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