NPs Basic Information
|
Name |
Daldilene A
|
| Molecular Formula | C20H14O2 | |
| IUPAC Name* |
1,2,11,12-tetrahydroperylene-3,10-dione
|
|
| SMILES |
O=C1CCc2c3c4c(cccc4c4cccc1c24)C(=O)CC3
|
|
| InChI |
InChI=1S/C20H14O2/c21-17-9-7-13-14-8-10-18(22)16-6-2-4-12(20(14)16)11-3-1-5-15(17)19(11)13/h1-6H,7-10H2
|
|
| InChIKey |
WYRPTLJFWQYOJF-UHFFFAOYSA-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: | 286.33 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 22 | QED Weighted: | 0.555 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.986 | MDCK Permeability: | 0.00001880 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.215 | 20% Bioavailability (F20%): | 0.426 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.698 | Plasma Protein Binding (PPB): | 94.08% |
| Volume Distribution (VD): | 1.101 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.388 |
| CYP2C19-inhibitor: | 0.864 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.769 | CYP2C9-substrate: | 0.883 |
| CYP2D6-inhibitor: | 0.352 | CYP2D6-substrate: | 0.892 |
| CYP3A4-inhibitor: | 0.452 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 2.104 | Half-life (T1/2): | 0.134 |
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ADMET: Toxicity
| hERG Blockers: | 0.184 | Human Hepatotoxicity (H-HT): | 0.372 |
| Drug-inuced Liver Injury (DILI): | 0.73 | AMES Toxicity: | 0.742 |
| Rat Oral Acute Toxicity: | 0.472 | Maximum Recommended Daily Dose: | 0.792 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.929 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.501 |
| Respiratory Toxicity: | 0.148 |
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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 | ||
| ENC005715 |  |
0.535 | D0YG7M |  |
0.306 | ||
| ENC003893 |  |
0.389 | D06ZEE |  |
0.302 | ||
| ENC003959 |  |
0.367 | D06XZR |  |
0.286 | ||
| ENC000087 |  |
0.357 | D02TJS |  |
0.286 | ||
| ENC004888 |  |
0.357 | D08FTG |  |
0.284 | ||
| ENC003961 |  |
0.314 | D0M7TO |  |
0.283 | ||
| ENC003960 |  |
0.314 | D09WKB |  |
0.283 | ||
| ENC002122 |  |
0.314 | D03GET |  |
0.282 | ||
| ENC003958 |  |
0.305 | D00TLN |  |
0.277 | ||
| ENC003957 |  |
0.305 | D0U7GK |  |
0.272 | ||