NPs Basic Information
|
Name |
2-deceno-d-lactone
|
| Molecular Formula | C10H16O2 | |
| IUPAC Name* |
1-oxacycloundec-3-en-2-one
|
|
| SMILES |
O=C1C=CCCCCCCCO1
|
|
| InChI |
InChI=1S/C10H16O2/c11-10-8-6-4-2-1-3-5-7-9-12-10/h6,8H,1-5,7,9H2/b8-6-
|
|
| InChIKey |
ALLIUWNOOAYCQM-VURMDHGXSA-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: | 168.24 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.61 | MDCK Permeability: | 0.00003560 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.962 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.981 | Plasma Protein Binding (PPB): | 91.32% |
| Volume Distribution (VD): | 0.936 | Fu: | 10.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.297 |
| CYP2C19-inhibitor: | 0.745 | CYP2C19-substrate: | 0.19 |
| CYP2C9-inhibitor: | 0.503 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.181 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 6.568 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.175 | Maximum Recommended Daily Dose: | 0.509 |
| Skin Sensitization: | 0.966 | Carcinogencity: | 0.535 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.735 |
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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 | ||
| ENC001017 |  |
0.371 | D0N3PE |  |
0.250 | ||
| ENC000251 |  |
0.359 | D07GRH |  |
0.222 | ||
| ENC005003 |  |
0.300 | D0S5NG |  |
0.218 | ||
| ENC002297 |  |
0.300 | D03WAJ |  |
0.214 | ||
| ENC000323 |  |
0.300 | D08VSI |  |
0.212 | ||
| ENC004377 |  |
0.288 | D09FJB |  |
0.205 | ||
| ENC003404 |  |
0.288 | D0Z8AA |  |
0.205 | ||
| ENC005004 |  |
0.288 | D09GFL |  |
0.205 | ||
| ENC002298 |  |
0.288 | D02LRQ |  |
0.198 | ||
| ENC005005 |  |
0.288 | D0R1WR |  |
0.198 | ||