NPs Basic Information
|
Name |
(2R,5'S)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
|
| Molecular Formula | C17H18O6 | |
| IUPAC Name* |
(2R,5'S)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
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|
| SMILES |
C[C@H]1CC(=O)C=C([C@@]12C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
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|
| InChI |
InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3/t9-,17+/m0/s1
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|
| InChIKey |
QPCYNIYZPDJCMB-HUTHGQBESA-N
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|
| Synonyms |
Dechlorogriseofulvin; ZINC6037351
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|
| CAS | NA | |
| PubChem CID | 40579122 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 318.32 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.868 | MDCK Permeability: | 0.00004940 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.57 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 75.40% |
| Volume Distribution (VD): | 1.309 | Fu: | 22.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.168 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.097 | CYP2C9-substrate: | 0.204 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.582 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.726 |
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ADMET: Excretion
| Clearance (CL): | 8.574 | Half-life (T1/2): | 0.446 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.933 |
| Drug-inuced Liver Injury (DILI): | 0.72 | AMES Toxicity: | 0.154 |
| Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.781 |
| Skin Sensitization: | 0.745 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.085 |
| Respiratory Toxicity: | 0.688 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002478 |  |
1.000 | D0C1SF |  |
0.684 | ||
| ENC003538 |  |
0.783 | D02LZB |  |
0.302 | ||
| ENC001073 |  |
0.684 | D09DHY |  |
0.300 | ||
| ENC003227 |  |
0.615 | D04TDQ |  |
0.287 | ||
| ENC002019 |  |
0.566 | D06GCK |  |
0.282 | ||
| ENC005981 |  |
0.472 | D01FFA |  |
0.280 | ||
| ENC002708 |  |
0.465 | D0D4HN |  |
0.276 | ||
| ENC003637 |  |
0.461 | D0AO5H |  |
0.274 | ||
| ENC001494 |  |
0.438 | D0L1JW |  |
0.265 | ||
| ENC003044 |  |
0.432 | D07MGA |  |
0.265 | ||