NPs Basic Information
|
Name |
(E)-9-etheno-lasiodiplodin
|
| Molecular Formula | C17H22O4 | |
| IUPAC Name* |
(10E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),10,13,15-tetraen-2-one
|
|
| SMILES |
CC1CCCCC/C=C/C2=C(C(=CC(=C2)O)OC)C(=O)O1
|
|
| InChI |
InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h7,9-12,18H,3-6,8H2,1-2H3/b9-7+
|
|
| InChIKey |
YAWRBFVZUNLSKO-VQHVLOKHSA-N
|
|
| Synonyms |
(E)-9-etheno-lasiodiplodin
|
|
| CAS | NA | |
| PubChem CID | 21778773 | |
| 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: | 290.4 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.734 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.477 | Plasma Protein Binding (PPB): | 96.29% |
| Volume Distribution (VD): | 1.205 | Fu: | 2.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.554 |
| CYP2C19-inhibitor: | 0.902 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.608 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.912 | CYP2D6-substrate: | 0.882 |
| CYP3A4-inhibitor: | 0.738 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 12.854 | Half-life (T1/2): | 0.659 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.432 |
| Skin Sensitization: | 0.902 | Carcinogencity: | 0.701 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.709 |
| Respiratory Toxicity: | 0.28 |
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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 | ||
| ENC005004 |  |
0.639 | D07MGA |  |
0.304 | ||
| ENC002298 |  |
0.639 | D07GRH |  |
0.295 | ||
| ENC003973 |  |
0.639 | D0J4IX |  |
0.274 | ||
| ENC001570 |  |
0.597 | D0P6VV |  |
0.264 | ||
| ENC005006 |  |
0.579 | D0L1JW |  |
0.264 | ||
| ENC003318 |  |
0.575 | D0X5KF |  |
0.258 | ||
| ENC003715 |  |
0.558 | D03SKD |  |
0.253 | ||
| ENC005001 |  |
0.538 | D05GKD |  |
0.244 | ||
| ENC002387 |  |
0.515 | D0R9VR |  |
0.240 | ||
| ENC005005 |  |
0.513 | D0NS6H |  |
0.239 | ||