NPs Basic Information
|
Name |
(+)-Oxypenicinoline A
|
| Molecular Formula | C15H14N2O3 | |
| IUPAC Name* |
11-hydroxy-9-methyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
|
|
| SMILES |
Cn1c2c(c(=O)c3ccccc31)C(=O)N1CCCC21O
|
|
| InChI |
InChI=1S/C15H14N2O3/c1-16-10-6-3-2-5-9(10)12(18)11-13(16)15(20)7-4-8-17(15)14(11)19/h2-3,5-6,20H,4,7-8H2,1H3/t15-/m1/s1
|
|
| InChIKey |
KOEPMPBNXPSSRR-OAHLLOKOSA-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: | 270.29 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.786 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.839 | Plasma Protein Binding (PPB): | 58.88% |
| Volume Distribution (VD): | 1.441 | Fu: | 39.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.849 | CYP1A2-substrate: | 0.798 |
| CYP2C19-inhibitor: | 0.411 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.394 | CYP2C9-substrate: | 0.668 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.771 |
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ADMET: Excretion
| Clearance (CL): | 1.777 | Half-life (T1/2): | 0.257 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.456 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.765 | Maximum Recommended Daily Dose: | 0.318 |
| Skin Sensitization: | 0.159 | Carcinogencity: | 0.962 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.06 |
| Respiratory Toxicity: | 0.692 |
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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 | ||
 |
D06GKN |  |
0.384 | ||||
|
D0K7WK |  |
0.352 | ||||
|
D08UGJ |  |
0.327 | ||||
|
D06BCB |  |
0.310 | ||||
|
D04ACW |  |
0.299 | ||||
|
D08EOD |  |
0.293 | ||||
|
D0RA9E |  |
0.286 | ||||
|
D06BYV |  |
0.284 | ||||
|
D0U7GK |  |
0.282 | ||||
|
D0Z9NZ |  |
0.278 | ||||