NPs Basic Information
|
Name |
4, 9-dihydroxy-1, 2, 11, 12- tetrahydroper-ylene-3,10-quinone
|
| Molecular Formula | C20H14O4 | |
| IUPAC Name* |
4,10-dihydroxy-1,2,11,12-tetrahydroperylene-3,9-dione
|
|
| SMILES |
O=C1CCc2c3c4c(c(O)ccc4c4ccc(O)c1c24)C(=O)CC3
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|
| InChI |
InChI=1S/C20H14O4/c21-13-5-1-9-10-2-6-15(23)20-16(24)8-4-12(18(10)20)11-3-7-14(22)19(13)17(9)11/h1-2,5-6,21,23H,3-4,7-8H2
|
|
| InChIKey |
IAKNREYYHFFWMO-UHFFFAOYSA-N
|
|
| 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: | 318.33 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.604 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.188 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.086 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.993 | 20% Bioavailability (F20%): | 0.722 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 96.64% |
| Volume Distribution (VD): | 1.121 | Fu: | 3.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.278 |
| CYP2C19-inhibitor: | 0.515 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.716 | CYP2C9-substrate: | 0.879 |
| CYP2D6-inhibitor: | 0.506 | CYP2D6-substrate: | 0.606 |
| CYP3A4-inhibitor: | 0.262 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 2.568 | Half-life (T1/2): | 0.261 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.93 | AMES Toxicity: | 0.802 |
| Rat Oral Acute Toxicity: | 0.242 | Maximum Recommended Daily Dose: | 0.672 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.914 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.087 |
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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 | ||
| ENC003893 |  |
0.581 | D0R3JB |  |
0.274 | ||
| ENC005714 |  |
0.535 | D0H6QU |  |
0.263 | ||
| ENC003959 |  |
0.500 | D0K8KX |  |
0.255 | ||
| ENC003960 |  |
0.438 | D02TJS |  |
0.252 | ||
| ENC002122 |  |
0.423 | D04AIT |  |
0.248 | ||
| ENC003961 |  |
0.423 | D0R6BI |  |
0.245 | ||
| ENC002659 |  |
0.416 | D08FPM |  |
0.243 | ||
| ENC005389 |  |
0.414 | D02PMO |  |
0.242 | ||
| ENC000835 |  |
0.414 | D07MGA |  |
0.240 | ||
| ENC002281 |  |
0.414 | D0Z4XW |  |
0.240 | ||