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Basic Information
Basic Information
Structure Compound Image
ID TCMI35440
Ingredient name 3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Formula C34H42O20
PubChem CID 44259365
InChIKey POMAQDQEVHXLGT-CBEPAHTESA-N
IUPAC name 3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Canonical SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Isomeric SMILES CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 770.7 Volume 699.994 Density 1.1
nHA 20 nHD 11 nRot 9
nRing 6 MaxRing 10 nHet 20
Eye Irritation 0.1 fChar 0 nRig 36
Flexibility 0.25 Stereo Centers 15 TPSA 317.35
logS -3.0 logP logD 0.0
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) 770.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 20 Yes
Number of Hydrogen Bond Donors (NumHDonors) 11 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.107
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.19 H-HT 0.081 DILI 0.982
AMES 0.792 Rat Oral Acute Toxicity 0.024 FDAMDD 0.005
Skin Sensitization 0.794 Carcinogencity 0.051 Eye Corrosion 0.003
Eye Irritation 0.1 Respiratory Toxicity 0.03 Bioconcentration Factors 1.141
IGC50 4.509 LC50FM LC50DM 6.175
NR-AR 0.814 NR-AR-LBD 0.701 NR-AhR 0.66
NR-Aromatase 0.856 NR-ER 0.34 NR-ER-LBD 0.268
NR-PPAR-gamma 0.269 SR-ARE 0.076 SR-ATAD5 0.445
SR-HSE 0.035 SR-MMP 0.601
Basic Information
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