NPs Basic Information
|
Name |
diaportone B
|
| Molecular Formula | C12H20O | |
| IUPAC Name* |
2,5-dimethyl-3-pentan-2-ylcyclopent-2-en-1-one
|
|
| SMILES |
CCCC(C)C1=C(C)C(=O)C(C)C1
|
|
| InChI |
InChI=1S/C12H20O/c1-5-6-8(2)11-7-9(3)12(13)10(11)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
|
|
| InChIKey |
ZMUMDFJBPADLLL-IUCAKERBSA-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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|---|
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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: | 180.29 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.438 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.24 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.84 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 94.22% |
| Volume Distribution (VD): | 3.391 | Fu: | 4.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.439 | CYP1A2-substrate: | 0.703 |
| CYP2C19-inhibitor: | 0.164 | CYP2C19-substrate: | 0.884 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.6 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.436 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.337 |
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ADMET: Excretion
| Clearance (CL): | 10.351 | Half-life (T1/2): | 0.549 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.281 |
| Drug-inuced Liver Injury (DILI): | 0.939 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.593 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.464 | Carcinogencity: | 0.275 |
| Eye Corrosion: | 0.971 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.759 |
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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 | ||
| ENC002751 |  |
0.478 | D0F0YZ |  |
0.267 | ||
| ENC004512 |  |
0.339 | D00MYT |  |
0.267 | ||
| ENC004872 |  |
0.302 | D05OQJ |  |
0.259 | ||
| ENC002326 |  |
0.267 | D00SJE |  |
0.234 | ||
| ENC000505 |  |
0.267 | D06NSA |  |
0.234 | ||
| ENC005689 |  |
0.267 | D0R6BR |  |
0.226 | ||
| ENC004963 |  |
0.265 | D0A4JK |  |
0.217 | ||
| ENC005858 |  |
0.262 | D0I5HV |  |
0.214 | ||
| ENC005501 |  |
0.262 | D0CT4D |  |
0.213 | ||
| ENC005500 |  |
0.262 | D0Y3KG |  |
0.200 | ||