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Basic Information
Basic Information
Structure Compound Image
ID TCMI20719
Ingredient name Cryptocapsin
Formula C40H56O2
PubChem CID 14515709
InChIKey ITZNDVRDABSNRE-VUWSZMCHSA-N
IUPAC name (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Canonical SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C
Isomeric SMILES CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 568.9 Volume 671.862 Density 0.846
nHA 2 nHD 1 nRot 11
nRing 2 MaxRing 6 nHet 2
Eye Irritation 0.654 fChar 0 nRig 21
Flexibility 0.524 Stereo Centers 3 TPSA 37.3
logS -5.0 logP logD 5.0
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) 568.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.199
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.061 DILI 0.056
AMES 0.084 Rat Oral Acute Toxicity 0.188 FDAMDD 0.866
Skin Sensitization 0.892 Carcinogencity 0.251 Eye Corrosion 0.004
Eye Irritation 0.654 Respiratory Toxicity 0.864 Bioconcentration Factors 1.987
IGC50 5.346 LC50FM LC50DM 6.1
NR-AR 0 NR-AR-LBD 0.694 NR-AhR 0
NR-Aromatase 0.332 NR-ER 0.745 NR-ER-LBD 0.998
NR-PPAR-gamma 0.982 SR-ARE 0.991 SR-ATAD5 0.967
SR-HSE 0.944 SR-MMP 0.339
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03584 Carcinoma of Male Breast 1.0080625200e-04
TCMD10349 HER2-positive carcinoma of breast 1.0218802132e-05
TCMD07232 Dyslipidemias 1.0331616569e-02
TCMD20828 Rosacea 1.0873988970e-02
TCMD10954 Hyperinsulinism 1.0877787116e-02
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