NPs Basic Information
|
Name |
(5-hydroxy-1-(3-oxo-but-1-ynyl)-7-oxa-bicyclo[4.1.0]hept-3-en-2-one)
|
| Molecular Formula | C11H10O3 | |
| IUPAC Name* |
5-hydroxy-1-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
|
|
| SMILES |
C=C(C)C#CC12OC1C(O)C=CC2=O
|
|
| InChI |
InChI=1S/C11H10O3/c1-7(2)5-6-11-9(13)4-3-8(12)10(11)14-11/h3-4,8,10,12H,1H2,2H3/t8-,10+,11-/m0/s1
|
|
| InChIKey |
FEGFFPRZMKVIKM-GDPRMGEGSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 190.2 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.342 | Plasma Protein Binding (PPB): | 67.27% |
| Volume Distribution (VD): | 0.764 | Fu: | 17.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.644 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.893 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.564 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.567 |
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ADMET: Excretion
| Clearance (CL): | 8.786 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.618 |
| Drug-inuced Liver Injury (DILI): | 0.646 | AMES Toxicity: | 0.971 |
| Rat Oral Acute Toxicity: | 0.882 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.719 | Eye Irritation: | 0.875 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC002103 |  |
0.357 | D0WE3O |  |
0.167 | ||
| ENC002153 |  |
0.310 | D03DIG |  |
0.161 | ||
| ENC001883 |  |
0.283 | D0Z8EX |  |
0.155 | ||
| ENC005124 |  |
0.283 | D03UVS |  |
0.147 | ||
| ENC003396 |  |
0.254 | D0F1UL |  |
0.146 | ||
| ENC003402 |  |
0.246 | D0P0HT |  |
0.146 | ||
| ENC004256 |  |
0.243 | D0K7LU |  |
0.145 | ||
| ENC004334 |  |
0.240 | D02JNM |  |
0.143 | ||
| ENC004335 |  |
0.240 | D0H6VY |  |
0.138 | ||
| ENC005531 |  |
0.238 | D03ZZK |  |
0.138 | ||