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Basic Information
Basic Information
Structure Compound Image
ID TCMI04629
Ingredient name 6-Hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
Formula C11H16O4
PubChem CID 162937683
InChIKey COYFDKDZYZEKML-UHFFFAOYSA-N
IUPAC name 6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
Canonical SMILES CC1C(CC2C1C(OC=C2C=O)OC)O
Isomeric SMILES CC1C(CC2C1C(OC=C2C=O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 212.245 Volume 211.587 Density 1.002
nHA 4 nHD 1 nRot 2
nRing 2 MaxRing 9 nHet 4
Eye Irritation 0.65 fChar 0 nRig 11
Flexibility 0.182 Stereo Centers 5 TPSA 55.76
logS -1.0 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) 212.245 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.685
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.385 DILI 0.109
AMES 0.845 Rat Oral Acute Toxicity 0.114 FDAMDD 0.564
Skin Sensitization 0.076 Carcinogencity 0.968 Eye Corrosion 0.035
Eye Irritation 0.65 Respiratory Toxicity 0.965 Bioconcentration Factors 0.674
IGC50 3.652 LC50FM LC50DM 5.499
NR-AR 0.005 NR-AR-LBD 0.005 NR-AhR 0.008
NR-Aromatase 0.003 NR-ER 0.078 NR-ER-LBD 0.243
NR-PPAR-gamma 0.003 SR-ARE 0.037 SR-ATAD5 0.008
SR-HSE 0.011 SR-MMP 0.466
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13112 Leishmaniasis 1.0003341941e-06
TCMD01134 Alcohol Withdrawal Seizures 1.0008964069e-03
TCMD21522 Sideroblastic anemia 1.0028311707e-02
TCMD21577 Sinus Thrombosis, Intracranial 1.0048136772e-03
TCMD11138 Hypertrichosis 1.0053099819e-02
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