NPs Basic Information
|
Name |
Nectriacid B
|
| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
(2E,4E,6E,8E,10E)-12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
|
|
| SMILES |
C/C(=C\C=C\C(=C\C(=C\C(=O)O)\C)\C)/C=C/C(=O)OC
|
|
| InChI |
InChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,9-8+,12-6+,13-10+,14-11+
|
|
| InChIKey |
ODVDUKZVQSCKTM-YWGJJOHFSA-N
|
|
| Synonyms |
Nectriacid B
|
|
| CAS | NA | |
| PubChem CID | 139590371 | |
| 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: | 276.33 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.453 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.005 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.346 |
| Human Intestinal Absorption (HIA): | 0.158 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.407 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.43 | Plasma Protein Binding (PPB): | 87.19% |
| Volume Distribution (VD): | 0.468 | Fu: | 11.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.38 | CYP1A2-substrate: | 0.579 |
| CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.73 | CYP2C9-substrate: | 0.983 |
| CYP2D6-inhibitor: | 0.293 | CYP2D6-substrate: | 0.868 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 1.42 | Half-life (T1/2): | 0.938 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.908 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.881 |
| Rat Oral Acute Toxicity: | 0.566 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.391 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.13 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC003854 |  |
1.000 | D05QDC |  |
0.444 | ||
| ENC003852 |  |
0.776 | D02DGU |  |
0.436 | ||
| ENC003389 |  |
0.343 | D0G3PI |  |
0.436 | ||
| ENC005165 |  |
0.333 | D00DKK |  |
0.436 | ||
| ENC005164 |  |
0.333 | D0B1IP |  |
0.352 | ||
| ENC001936 |  |
0.333 | D0A7MY |  |
0.317 | ||
| ENC002117 |  |
0.327 | D0S7WX |  |
0.294 | ||
| ENC003161 |  |
0.327 | D0FG6M |  |
0.252 | ||
| ENC005873 |  |
0.318 | D0MY8N |  |
0.226 | ||
| ENC001754 |  |
0.317 | D06BLQ |  |
0.189 | ||