NPs Basic Information
|
Name |
2αβ,3-dihydrogaliellalactone
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one
|
|
| SMILES |
CC1=CC2C(=O)OC3CCC(C1)C32O
|
|
| InChI |
InChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5,7-9,13H,2-4H2,1H3/t7-,8-,9-,11+/m1/s1
|
|
| InChIKey |
IMNOFYWBZPPZOH-CDLYGTGVSA-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: | 194.23 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.485 | MDCK Permeability: | 0.00004750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.078 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 46.98% |
| Volume Distribution (VD): | 1.129 | Fu: | 62.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.722 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.308 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.536 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 7.257 | Half-life (T1/2): | 0.078 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.843 |
| Drug-inuced Liver Injury (DILI): | 0.221 | AMES Toxicity: | 0.394 |
| Rat Oral Acute Toxicity: | 0.507 | Maximum Recommended Daily Dose: | 0.721 |
| Skin Sensitization: | 0.131 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
| ENC003700 |  |
1.000 | D0K7LU |  |
0.239 | ||
| ENC002140 |  |
0.444 | D0A2AJ |  |
0.236 | ||
| ENC003480 |  |
0.345 | D0U3GL |  |
0.235 | ||
| ENC005928 |  |
0.292 | D0G6AB |  |
0.232 | ||
| ENC003701 |  |
0.281 | D04JHN |  |
0.222 | ||
| ENC002040 |  |
0.271 | D0Q6NZ |  |
0.221 | ||
| ENC003670 |  |
0.268 | D04GJN |  |
0.216 | ||
| ENC002355 |  |
0.264 | D03YVO |  |
0.215 | ||
| ENC004785 |  |
0.264 | D0H1QY |  |
0.214 | ||
| ENC002017 |  |
0.262 | D0K0EK |  |
0.210 | ||