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Basic Information
Basic Information
Structure Compound Image
ID TCMI29382
Ingredient name 3',4'-Didehydro-2'-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1',2'-dihydro-1',3-dihydroxy-beta,psi-Carotene
Formula C46H66O7
PubChem CID 138756713
InChIKey MUCOHWBULSBLLZ-VEFZJVQSSA-N
IUPAC name (3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O
Isomeric SMILES C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 731 Volume 816.953 Density 0.894
nHA 7 nHD 5 nRot 15
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.036 fChar 0 nRig 23
Flexibility 0.652 Stereo Centers 7 TPSA 119.61
logS -4.0 logP logD 3.0
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) 731 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 15 Yes
Quantitative estimation of drug-likeness  :  0.107
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.132 DILI 0.048
AMES 0.104 Rat Oral Acute Toxicity 0.131 FDAMDD 0.929
Skin Sensitization 0.083 Carcinogencity 0.152 Eye Corrosion 0.003
Eye Irritation 0.036 Respiratory Toxicity 0.185 Bioconcentration Factors 2.462
IGC50 5.139 LC50FM LC50DM 6.073
NR-AR 0 NR-AR-LBD 0.159 NR-AhR 0
NR-Aromatase 0.582 NR-ER 0.754 NR-ER-LBD 0.998
NR-PPAR-gamma 0.981 SR-ARE 0.993 SR-ATAD5 0.939
SR-HSE 0.913 SR-MMP 0.503
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04595 Chondrosarcoma 9.9625047086e-03
TCMD03317 Bronchiolitis Obliterans 9.9649033502e-03
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