NPs Basic Information
|
Name |
Trienylfuranone B
|
| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
(2R,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one
|
|
| SMILES |
C[C@@H]1CC(=O)[C@H](O1)/C=C/C=C/C=C
|
|
| InChI |
InChI=1S/C11H14O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9,11H,1,8H2,2H3/b5-4+,7-6+/t9-,11-/m1/s1
|
|
| InChIKey |
MBCSRDMQLSGMFC-ZBEDPUKBSA-N
|
|
| Synonyms |
Trienylfuranone B; J3.642.156H; (2R,5R)-2-[(1E,3E)-Hexa-1,3,5-triene-1-yl]-5-methyltetrahydrofuran-3-one
|
|
| CAS | NA | |
| PubChem CID | 132571659 | |
| 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: | 178.23 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.521 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 48.24% |
| Volume Distribution (VD): | 1.564 | Fu: | 38.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.074 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.194 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.476 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.321 |
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ADMET: Excretion
| Clearance (CL): | 5.368 | Half-life (T1/2): | 0.763 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.668 |
| Drug-inuced Liver Injury (DILI): | 0.767 | AMES Toxicity: | 0.908 |
| Rat Oral Acute Toxicity: | 0.597 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.59 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.369 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC003425 |  |
1.000 | D06FEA |  |
0.154 | ||
| ENC003426 |  |
0.500 | D0L1WV |  |
0.149 | ||
| ENC003396 |  |
0.263 | D01GYT |  |
0.146 | ||
| ENC001421 |  |
0.250 | D0N3NO |  |
0.146 | ||
| ENC004212 |  |
0.239 | D03ZFG |  |
0.143 | ||
| ENC004110 |  |
0.232 | D0X7JN |  |
0.138 | ||
| ENC004210 |  |
0.229 | D02PCR |  |
0.137 | ||
| ENC004396 |  |
0.222 | D0QQ6Q |  |
0.135 | ||
| ENC004112 |  |
0.216 | D0FG6M |  |
0.134 | ||
| ENC001733 |  |
0.212 | D0EK1D |  |
0.133 | ||