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Basic Information
Basic Information
Structure Compound Image
ID TCMI01917
Ingredient name (3s,4s,6r)-p-menth-1-ene-3,6-diol 6-O-beta-d-glucopyranoside
Formula C16H28O7
PubChem CID 21630977
InChIKey MJSBJGMRWXOXGY-GIIOKPNBSA-N
IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
Canonical SMILES CC1=CC(C(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)C)O
Isomeric SMILES CC1=C[C@H]([C@@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 332.39 Volume 327.074 Density 1.016
nHA 7 nHD 5 nRot 4
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.09 fChar 0 nRig 12
Flexibility 0.333 Stereo Centers 8 TPSA 119.61
logS -1.0 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) 332.39 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 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  :  0.426
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.328 DILI 0.291
AMES 0.324 Rat Oral Acute Toxicity 0.434 FDAMDD 0.006
Skin Sensitization 0.143 Carcinogencity 0.094 Eye Corrosion 0.004
Eye Irritation 0.09 Respiratory Toxicity 0.534 Bioconcentration Factors 0.656
IGC50 2.222 LC50FM LC50DM 3.15
NR-AR 0.672 NR-AR-LBD 0.007 NR-AhR 0.004
NR-Aromatase 0.003 NR-ER 0.503 NR-ER-LBD 0.113
NR-PPAR-gamma 0.007 SR-ARE 0.141 SR-ATAD5 0.015
SR-HSE 0.007 SR-MMP 0.05
Basic Information
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