NPs Basic Information
|
Name |
Δ1′,3′-1′-dehydroxypenicillide
|
| Molecular Formula | C21H22O5 | |
| IUPAC Name* |
6-hydroxy-8-methyl-2-(3-methylbuta-1,3-dienyl)-10H-benzo[b][1,5]benzodioxocin-12-one;methanol
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| SMILES |
C=C(C)C=Cc1ccc2c(c1)C(=O)OCc1cc(C)cc(O)c1O2.CO
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|
| InChI |
InChI=1S/C20H18O4.CH4O/c1-12(2)4-5-14-6-7-18-16(10-14)20(22)23-11-15-8-13(3)9-17(21)19(15)24-18;1-2/h4-10,21H,1,11H2,2-3H3;2H,1H3/b5-4+;
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|
| InChIKey |
JTCVMDCAFMDDMJ-FXRZFVDSSA-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 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: | 354.4 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.026 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.74 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.197 | Plasma Protein Binding (PPB): | 100.37% |
| Volume Distribution (VD): | 0.616 | Fu: | 0.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.901 | CYP2C19-substrate: | 0.111 |
| CYP2C9-inhibitor: | 0.656 | CYP2C9-substrate: | 0.516 |
| CYP2D6-inhibitor: | 0.535 | CYP2D6-substrate: | 0.9 |
| CYP3A4-inhibitor: | 0.438 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 9.922 | Half-life (T1/2): | 0.831 |
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ADMET: Toxicity
| hERG Blockers: | 0.363 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.212 | AMES Toxicity: | 0.934 |
| Rat Oral Acute Toxicity: | 0.808 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.836 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.684 |
| Respiratory Toxicity: | 0.91 |
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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 | ||
| ENC004017 |  |
0.548 | D0V9EN |  |
0.280 | ||
| ENC004016 |  |
0.548 | D0F7CS |  |
0.277 | ||
| ENC006148 |  |
0.537 | D07MGA |  |
0.272 | ||
| ENC002739 |  |
0.537 | D02XSA |  |
0.272 | ||
| ENC002740 |  |
0.537 | D05GPO |  |
0.259 | ||
| ENC006147 |  |
0.532 | D06GCK |  |
0.252 | ||
| ENC001927 |  |
0.500 | D06TJJ |  |
0.246 | ||
| ENC004019 |  |
0.500 | D04UTT |  |
0.244 | ||
| ENC000877 |  |
0.485 | D04AIT |  |
0.243 | ||
| ENC001921 |  |
0.485 | D0Y7PG |  |
0.240 | ||