NPs Basic Information
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Name |
8(Z)-lucilactaene
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| Molecular Formula | C22H27NO6 | |
| IUPAC Name* |
methyl11-(3a-hydroxy-5-oxo-3,4,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl)-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
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| SMILES |
CC=C(C=C(C)C=CC=CC=C(C)C(=O)C1C(=O)NC2(O)CCOC12)C(=O)OC
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| InChI |
InChI=1S/C22H27NO6/c1-5-16(21(26)28-4)13-14(2)9-7-6-8-10-15(3)18(24)17-19-22(27,11-12-29-19)23-20(17)25/h5-10,13,17,19,27H,11-12H2,1-4H3,(H,23,25)/b8-6-,9-7+,14-13+,15-10+,16-5+/t17?,19-,22+/m1/s1
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| InChIKey |
XJKYTYUOGYTPSB-JRIXSXEHSA-N
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| Synonyms |
NA
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| 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: | 401.46 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.294 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.476 | 20% Bioavailability (F20%): | 0.935 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 86.98% |
| Volume Distribution (VD): | 1.732 | Fu: | 7.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.366 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.616 |
| CYP2C9-inhibitor: | 0.138 | CYP2C9-substrate: | 0.066 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 3.504 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.491 | Human Hepatotoxicity (H-HT): | 0.461 |
| Drug-inuced Liver Injury (DILI): | 0.393 | AMES Toxicity: | 0.936 |
| Rat Oral Acute Toxicity: | 0.506 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.42 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.34 |
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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 | ||
 |
D00DKK |  |
0.278 | ||||
|
D0G3PI |  |
0.278 | ||||
|
D02DGU |  |
0.278 | ||||
|
D0FG6M |  |
0.269 | ||||
|
D05QDC |  |
0.243 | ||||
|
D0S7WX |  |
0.225 | ||||
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D0B1IP |  |
0.221 | ||||
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D0MY8N |  |
0.189 | ||||
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D0E9KA |  |
0.175 | ||||
|
D0V2JK |  |
0.168 | ||||