NPs Basic Information
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Name |
epipyrone A
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| Molecular Formula | C34H44O10 | |
| IUPAC Name* |
2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoicacid
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| SMILES |
CCC(C)CC(C)C=C(C=C(C)C=CC=CC=CC=CC=Cc1cc(O)c(C2OC(CO)C(O)C(O)C2O)c(=O)o1)C(=O)O
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| InChI |
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21-,23-,27?,29?,30?,31?,32?/m0/s1
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| InChIKey |
YQULWNMZEPTDEC-YYCVHFITSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 612.72 | ALogp: | 4.1 |
| HBD: | 6 | HBA: | 9 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 177.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 44 | QED Weighted: | 0.127 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.683 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.955 |
| Human Intestinal Absorption (HIA): | 0.99 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.711 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 91.13% |
| Volume Distribution (VD): | 0.837 | Fu: | 5.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.347 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.081 |
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ADMET: Excretion
| Clearance (CL): | 0.261 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.366 | Human Hepatotoxicity (H-HT): | 0.755 |
| Drug-inuced Liver Injury (DILI): | 0.19 | AMES Toxicity: | 0.68 |
| Rat Oral Acute Toxicity: | 0.557 | Maximum Recommended Daily Dose: | 0.981 |
| Skin Sensitization: | 0.959 | Carcinogencity: | 0.169 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.636 |
