NPs Basic Information
|
Name |
Z-5-Methyl-6-heneicosen-11-one
|
| Molecular Formula | C22H42O | |
| IUPAC Name* |
(Z)-5-methylhenicos-6-en-11-one
|
|
| SMILES |
CCCCCCCCCCC(=O)CCC/C=C\C(C)CCCC
|
|
| InChI |
InChI=1S/C22H42O/c1-4-6-8-9-10-11-12-15-19-22(23)20-16-13-14-18-21(3)17-7-5-2/h14,18,21H,4-13,15-17,19-20H2,1-3H3/b18-14-
|
|
| InChIKey |
YVHMYAXTGNQAFL-JXAWBTAJSA-N
|
|
| Synonyms |
Z-5-Methyl-6-heneicosen-11-one; SCHEMBL19971735; (6Z)-5-Methyl-6-henicosen-11-one #
|
|
| CAS | NA | |
| PubChem CID | 5363254 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 322.6 | ALogp: | 8.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.195 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 99.10% |
| Volume Distribution (VD): | 2.467 | Fu: | 0.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.14 | CYP1A2-substrate: | 0.261 |
| CYP2C19-inhibitor: | 0.238 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.177 | CYP2D6-substrate: | 0.767 |
| CYP3A4-inhibitor: | 0.595 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 5.694 | Half-life (T1/2): | 0.709 |
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ADMET: Toxicity
| hERG Blockers: | 0.251 | Human Hepatotoxicity (H-HT): | 0.293 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.243 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.914 |
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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 | ||
| ENC003059 |  |
0.716 | D0O1PH |  |
0.506 | ||
| ENC001202 |  |
0.676 | D07ILQ |  |
0.453 | ||
| ENC001236 |  |
0.676 | D00MLW |  |
0.419 | ||
| ENC001613 |  |
0.590 | D0H2YX |  |
0.410 | ||
| ENC001327 |  |
0.570 | D0T9TJ |  |
0.393 | ||
| ENC001143 |  |
0.566 | D09SRR |  |
0.386 | ||
| ENC001670 |  |
0.561 | D0Z5SM |  |
0.384 | ||
| ENC001679 |  |
0.561 | D05ATI |  |
0.383 | ||
| ENC001691 |  |
0.560 | D0OR6A |  |
0.377 | ||
| ENC001681 |  |
0.558 | D0O1TC |  |
0.376 | ||