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Basic Information
Basic Information
Structure Compound Image
ID TCMI02520
Ingredient name Violaxanthin
Formula C40H56O4
PubChem CID 448438
InChIKey SZCBXWMUOPQSOX-WVJDLNGLSA-N
IUPAC name (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Canonical SMILES CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
Isomeric SMILES C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 600.884 Volume 677.603 Density 0.886
nHA 4 nHD 2 nRot 10
nRing 4 MaxRing 7 nHet 4
Eye Irritation 0.161 fChar 0 nRig 25
Flexibility 0.4 Stereo Centers 6 TPSA 65.52
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) 600.884 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.194
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.596 H-HT 0.774 DILI 0.029
AMES 0.18 Rat Oral Acute Toxicity 0.077 FDAMDD 0.974
Skin Sensitization 0.532 Carcinogencity 0.958 Eye Corrosion 0.003
Eye Irritation 0.161 Respiratory Toxicity 0.953 Bioconcentration Factors 2.791
IGC50 4.914 LC50FM LC50DM 6.058
NR-AR 0 NR-AR-LBD 0.982 NR-AhR 0.001
NR-Aromatase 0.865 NR-ER 0.888 NR-ER-LBD 0.995
NR-PPAR-gamma 0.988 SR-ARE 0.994 SR-ATAD5 1
SR-HSE 0.969 SR-MMP 0.948
Basic Information
Related Targets
Basic Information
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