NPs Basic Information
|
Name |
Nectriacid A
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
(2E,4E,6E,8E,10E)-3,5,9-trimethyldodeca-2,4,6,8,10-pentaenedioic acid
|
|
| SMILES |
C/C(=C\C=C\C(=C\C(=C\C(=O)O)\C)\C)/C=C/C(=O)O
|
|
| InChI |
InChI=1S/C15H18O4/c1-11(7-8-14(16)17)5-4-6-12(2)9-13(3)10-15(18)19/h4-10H,1-3H3,(H,16,17)(H,18,19)/b6-4+,8-7+,11-5+,12-9+,13-10+
|
|
| InChIKey |
ZUFWMVGBPCQMRJ-ORXCQCOUSA-N
|
|
| Synonyms |
Nectriacid A
|
|
| CAS | NA | |
| PubChem CID | 139590370 | |
| 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: | 262.3 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.562 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.451 | MDCK Permeability: | 0.00000968 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.749 |
| Human Intestinal Absorption (HIA): | 0.115 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 88.15% |
| Volume Distribution (VD): | 0.409 | Fu: | 8.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.043 |
| CYP2C9-inhibitor: | 0.525 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.279 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 0.904 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.954 |
| Drug-inuced Liver Injury (DILI): | 0.267 | AMES Toxicity: | 0.744 |
| Rat Oral Acute Toxicity: | 0.648 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.26 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.264 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC003853 |  |
0.776 | D0G3PI |  |
0.434 | ||
| ENC003854 |  |
0.776 | D02DGU |  |
0.434 | ||
| ENC001541 |  |
0.357 | D00DKK |  |
0.434 | ||
| ENC001095 |  |
0.346 | D05QDC |  |
0.407 | ||
| ENC003385 |  |
0.337 | D0B1IP |  |
0.304 | ||
| ENC003386 |  |
0.323 | D0S7WX |  |
0.289 | ||
| ENC003387 |  |
0.323 | D0FG6M |  |
0.226 | ||
| ENC001732 |  |
0.310 | D0MY8N |  |
0.221 | ||
| ENC005670 |  |
0.310 | D01NJI |  |
0.193 | ||
| ENC005669 |  |
0.301 | D05ZGQ |  |
0.192 | ||