NPs Basic Information
|
Name |
3-(1-Hydroxyhexylidene)-9a-methyl-6-prop-1-enylfuro[3,2-g]isoquinoline-2,9-dione
|
| Molecular Formula | C21H23NO4 | |
| IUPAC Name* |
3-(1-hydroxyhexylidene)-9a-methyl-6-prop-1-enylfuro[3,2-g]isoquinoline-2,9-dione
|
|
| SMILES |
CCCCCC(=C1C2=CC3=CC(=NC=C3C(=O)C2(OC1=O)C)C=CC)O
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|
| InChI |
InChI=1S/C21H23NO4/c1-4-6-7-9-17(23)18-16-11-13-10-14(8-5-2)22-12-15(13)19(24)21(16,3)26-20(18)25/h5,8,10-12,23H,4,6-7,9H2,1-3H3
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|
| InChIKey |
WTEXYKPGDKLLCW-UHFFFAOYSA-N
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|
| Synonyms |
Rubropunctamine; 514-66-9
|
|
| CAS | NA | |
| PubChem CID | 155885959 | |
| 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: | 353.4 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.352 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.094 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 97.41% |
| Volume Distribution (VD): | 0.947 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.891 | CYP1A2-substrate: | 0.74 |
| CYP2C19-inhibitor: | 0.875 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.867 | CYP2C9-substrate: | 0.281 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.706 | CYP3A4-substrate: | 0.407 |
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ADMET: Excretion
| Clearance (CL): | 4.912 | Half-life (T1/2): | 0.314 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.183 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.185 |
| Rat Oral Acute Toxicity: | 0.105 | Maximum Recommended Daily Dose: | 0.763 |
| Skin Sensitization: | 0.579 | Carcinogencity: | 0.253 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.922 |
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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 | ||
| ENC001880 |  |
0.455 | D0P1FO |  |
0.248 | ||
| ENC002209 |  |
0.429 | D0L7AS |  |
0.237 | ||
| ENC002208 |  |
0.358 | D0UU9Y |  |
0.234 | ||
| ENC002331 |  |
0.339 | D09QEI |  |
0.223 | ||
| ENC003626 |  |
0.307 | D06FVX |  |
0.218 | ||
| ENC003521 |  |
0.297 | D0O1UZ |  |
0.216 | ||
| ENC004762 |  |
0.287 | D03LGG |  |
0.209 | ||
| ENC004761 |  |
0.285 | D0U5CE |  |
0.209 | ||
| ENC005590 |  |
0.282 | D0F4ZY |  |
0.202 | ||
| ENC005591 |  |
0.274 | D06UDG |  |
0.200 | ||