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Basic Information
Basic Information
Structure Compound Image
ID TCMI29875
Ingredient name Neopetasitenine
Formula C21H29NO8
PubChem CID 6440206
InChIKey RNNVXCSFOWGBQP-MWTIQZJTSA-N
IUPAC name [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
Canonical SMILES CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
Isomeric SMILES C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 423.5 Volume 414.239 Density 1.022
nHA 9 nHD 0 nRot 2
nRing 3 MaxRing 16 nHet 9
Eye Irritation 0.014 fChar 0 nRig 25
Flexibility 0.08 Stereo Centers 5 TPSA 111.74
logS -3.0 logP logD 1.0
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) 423.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.343
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.084 H-HT 0.901 DILI 0.969
AMES 0.994 Rat Oral Acute Toxicity 0.499 FDAMDD 0.346
Skin Sensitization 0.701 Carcinogencity 0.497 Eye Corrosion 0.004
Eye Irritation 0.014 Respiratory Toxicity 0.029 Bioconcentration Factors 0.46
IGC50 4.587 LC50FM LC50DM 4.093
NR-AR 0.004 NR-AR-LBD 0.101 NR-AhR 0.353
NR-Aromatase 0.47 NR-ER 0.074 NR-ER-LBD 0.028
NR-PPAR-gamma 0.052 SR-ARE 0.847 SR-ATAD5 0.769
SR-HSE 0.325 SR-MMP 0.168
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22137 Spondylocostal Dysostosis 1.8398855898e-08
TCMD07099 dowling-degos disease 2.5217522790e-07
TCMD00626 ADAMS-OLIVER SYNDROME 6 4.0705575546e-08
TCMD01558 Anemia, Sickle Cell 4.1041287951e-02
TCMD00620 Adams Oliver syndrome 4.3611464332e-08
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