NPs Basic Information
|
Name |
(5Z)-5-Ethylidene-8-hydroxy-4,5,6,8-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
4-ethylidene-1-hydroxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-8-one
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|
| SMILES |
CC=C1COC(O)C2=C1CCOC2=O
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|
| InChI |
InChI=1S/C10H12O4/c1-2-6-5-14-10(12)8-7(6)3-4-13-9(8)11/h2,10,12H,3-5H2,1H3/b6-2+
|
|
| InChIKey |
DRNGHHOEHSQHIZ-QHHAFSJGSA-N
|
|
| 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: | 196.2 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.585 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.456 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.214 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.446 | Plasma Protein Binding (PPB): | 43.77% |
| Volume Distribution (VD): | 1.316 | Fu: | 59.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.327 | CYP1A2-substrate: | 0.494 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.629 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.052 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 4.879 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.26 |
| Drug-inuced Liver Injury (DILI): | 0.424 | AMES Toxicity: | 0.913 |
| Rat Oral Acute Toxicity: | 0.809 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.697 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.724 |
| Respiratory Toxicity: | 0.555 |
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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 | ||
| ENC004511 |  |
0.270 | D0Z8AA |  |
0.244 | ||
| ENC006137 |  |
0.267 | D0U0KW |  |
0.190 | ||
| ENC001057 |  |
0.267 | D04VIS |  |
0.189 | ||
| ENC005043 |  |
0.262 | D02IIW |  |
0.182 | ||
| ENC002407 |  |
0.257 | D0Q5MQ |  |
0.182 | ||
| ENC002578 |  |
0.257 | D07NCN |  |
0.179 | ||
| ENC004212 |  |
0.247 | D0G6AB |  |
0.174 | ||
| ENC004578 |  |
0.246 | D00EEL |  |
0.172 | ||
| ENC004579 |  |
0.246 | D0A2AJ |  |
0.171 | ||
| ENC004577 |  |
0.246 | D06XWB |  |
0.171 | ||