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Basic Information
Basic Information
Structure Compound Image
ID TCMI22014
Ingredient name Dihydroacanthospermal A
Formula C23H32O8
PubChem CID 5358826
InChIKey BUCVLNRNADZCKH-LBJYYVOUSA-N
IUPAC name [(6Z,10E)-6-(hydroxymethyl)-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate
Canonical SMILES CC1=CC2C(C(C(C(=CCC1)CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Isomeric SMILES C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 436.21 Volume 443.754 Density 0.983
nHA 8 nHD 2 nRot 7
nRing 2 MaxRing 13 nHet 8
Eye Irritation 0.01 fChar 0 nRig 18
Flexibility 0.389 Stereo Centers 4 TPSA 119.36
logS -3.0 logP logD 2.0
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) 436.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.291
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.172 DILI 0.958
AMES 0.103 Rat Oral Acute Toxicity 0.899 FDAMDD 0.048
Skin Sensitization 0.24 Carcinogencity 0.079 Eye Corrosion 0.004
Eye Irritation 0.01 Respiratory Toxicity 0.117 Bioconcentration Factors 0.686
IGC50 4.306 LC50FM LC50DM 5.352
NR-AR 0.014 NR-AR-LBD 0.457 NR-AhR 0.009
NR-Aromatase 0.145 NR-ER 0.054 NR-ER-LBD 0.409
NR-PPAR-gamma 0.697 SR-ARE 0.927 SR-ATAD5 0.249
SR-HSE 0.778 SR-MMP 0.809
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23677 Unipolar Depression 1.0057804210e-03
TCMD02023 Asthma, Aspirin-Induced 1.0154318476e-03
TCMD05422 Complex partial seizures 1.0154318476e-03
TCMD09177 Gallbladder Carcinoma 1.0350382149e-02
TCMD20475 Respiratory syncytial virus (RSV) infection in conditions classified elsewhere and of unspecified site 1.0350382149e-02
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