NPs Basic Information
|
Name |
Stemphyperyleno
|
| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
1,4,7,10-tetrahydroxy-2,6b,7,8,12b-pentahydro-1H-perylene-3,9-dione
|
|
| SMILES |
O=C1CC(O)C2c3ccc(O)c4c3C(c3ccc(O)c1c32)C(O)CC4=O
|
|
| InChI |
InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m1/s1
|
|
| InChIKey |
MCWOXLPZYFOWRX-MPTQWLOMSA-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: | 352.34 | ALogp: | 1.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.817 | MDCK Permeability: | 0.00000332 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.98 | 20% Bioavailability (F20%): | 0.824 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 94.66% |
| Volume Distribution (VD): | 0.531 | Fu: | 11.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.748 | CYP1A2-substrate: | 0.056 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.914 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.05 |
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ADMET: Excretion
| Clearance (CL): | 2.625 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.131 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.75 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.372 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.218 |
| Respiratory Toxicity: | 0.743 |
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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 | ||
| ENC001525 |  |
1.000 | D0R9WP |  |
0.289 | ||
| ENC005472 |  |
1.000 | D0R3JB |  |
0.286 | ||
| ENC005579 |  |
0.465 | D07JHH |  |
0.285 | ||
| ENC004165 |  |
0.426 | D07MGA |  |
0.279 | ||
| ENC004166 |  |
0.426 | D0H1AR |  |
0.279 | ||
| ENC004965 |  |
0.413 | D08LTU |  |
0.272 | ||
| ENC004966 |  |
0.413 | D01XDL |  |
0.269 | ||
| ENC004964 |  |
0.354 | D0S0LZ |  |
0.268 | ||
| ENC004168 |  |
0.347 | D0H6QU |  |
0.265 | ||
| ENC003147 |  |
0.346 | D0AZ8C |  |
0.259 | ||