NPs Basic Information
|
Name |
dehydroisopenicillide
|
| Molecular Formula | C21H22O6 | |
| IUPAC Name* |
6-hydroxy-2-(3-hydroxy-3-methylbut-1-enyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
|
|
| SMILES |
COc1c(C=CC(C)(C)O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
|
|
| InChI |
InChI=1S/C21H22O6/c1-12-9-14-11-26-20(23)17-16(27-18(14)15(22)10-12)6-5-13(19(17)25-4)7-8-21(2,3)24/h5-10,22,24H,11H2,1-4H3/b8-7+
|
|
| InChIKey |
CDCIKAPGWWMGGE-BQYQJAHWSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 370.4 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.769 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.898 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.109 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.145 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 98.52% |
| Volume Distribution (VD): | 0.594 | Fu: | 2.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.906 | CYP1A2-substrate: | 0.739 |
| CYP2C19-inhibitor: | 0.791 | CYP2C19-substrate: | 0.359 |
| CYP2C9-inhibitor: | 0.692 | CYP2C9-substrate: | 0.851 |
| CYP2D6-inhibitor: | 0.83 | CYP2D6-substrate: | 0.554 |
| CYP3A4-inhibitor: | 0.698 | CYP3A4-substrate: | 0.407 |
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ADMET: Excretion
| Clearance (CL): | 10.347 | Half-life (T1/2): | 0.688 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.13 | AMES Toxicity: | 0.525 |
| Rat Oral Acute Toxicity: | 0.905 | Maximum Recommended Daily Dose: | 0.607 |
| Skin Sensitization: | 0.754 | Carcinogencity: | 0.865 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.729 |
| Respiratory Toxicity: | 0.542 |
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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 | ||
| ENC001927 |  |
0.841 | D0L1JW |  |
0.294 | ||
| ENC004019 |  |
0.812 | D06GCK |  |
0.288 | ||
| ENC001921 |  |
0.644 | D04UTT |  |
0.288 | ||
| ENC000877 |  |
0.644 | D07MGA |  |
0.286 | ||
| ENC004018 |  |
0.644 | D04TDQ |  |
0.282 | ||
| ENC004016 |  |
0.626 | D02LZB |  |
0.263 | ||
| ENC004017 |  |
0.626 | D02XSA |  |
0.260 | ||
| ENC002740 |  |
0.613 | D0F7CS |  |
0.258 | ||
| ENC006148 |  |
0.613 | D0G4KG |  |
0.257 | ||
| ENC002739 |  |
0.613 | D0W8WB |  |
0.256 | ||