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Basic Information
Basic Information
Structure Compound Image
ID TCMI15099
Ingredient name 7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Formula C16H18O10
PubChem CID 7275751
InChIKey CRSFLLTWRCYNNX-ONLLLNKHSA-N
IUPAC name 7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Canonical SMILES COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Isomeric SMILES COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 370.31 Volume 334.343 Density 1.107
nHA 10 nHD 5 nRot 4
nRing 3 MaxRing 10 nHet 10
Eye Irritation 0.021 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 5 TPSA 159.05
logS -2.0 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) 370.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.409
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.134 H-HT 0.608 DILI 0.951
AMES 0.303 Rat Oral Acute Toxicity 0.052 FDAMDD 0.009
Skin Sensitization 0.435 Carcinogencity 0.424 Eye Corrosion 0.003
Eye Irritation 0.021 Respiratory Toxicity 0.022 Bioconcentration Factors 0.628
IGC50 2.261 LC50FM LC50DM 3.654
NR-AR 0.11 NR-AR-LBD 0.504 NR-AhR 0.348
NR-Aromatase 0.6 NR-ER 0.282 NR-ER-LBD 0.01
NR-PPAR-gamma 0.211 SR-ARE 0.2 SR-ATAD5 0.021
SR-HSE 0.009 SR-MMP 0.16
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13718 Lupus Vulgaris 1.0003562828e-03
TCMD03590 Carcinoma of urinary bladder, invasive 1.0044892646e-04
TCMD00018 21-hydroxylase deficiency 1.0045351651e-03
TCMD18372 Periapical Granuloma 1.0045351651e-03
TCMD19593 Prostate cancer recurrent 1.0045351651e-03
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