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Basic Information
Basic Information
Structure Compound Image
ID TCMI00651
Ingredient name (-)-Haplomyrfolin
Formula C20H20O6
PubChem CID 101995247
InChIKey NFAAULYTGYCSKM-LSDHHAIUSA-N
IUPAC name (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Canonical SMILES COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)O
Isomeric SMILES COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 356.374 Volume 354.536 Density 1.004
nHA 6 nHD 1 nRot 5
nRing 4 MaxRing 9 nHet 6
Eye Irritation 0.527 fChar 0 nRig 22
Flexibility 0.227 Stereo Centers 2 TPSA 74.22
logS -5.0 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) 356.374 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.831
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.216 H-HT 0.373 DILI 0.812
AMES 0.086 Rat Oral Acute Toxicity 0.025 FDAMDD 0.696
Skin Sensitization 0.842 Carcinogencity 0.683 Eye Corrosion 0.004
Eye Irritation 0.527 Respiratory Toxicity 0.382 Bioconcentration Factors 1.543
IGC50 4.725 LC50FM LC50DM 6.273
NR-AR 0.349 NR-AR-LBD 0.19 NR-AhR 0.883
NR-Aromatase 0.271 NR-ER 0.333 NR-ER-LBD 0.006
NR-PPAR-gamma 0.006 SR-ARE 0.382 SR-ATAD5 0.75
SR-HSE 0.173 SR-MMP 0.516
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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