NPs Basic Information
|
Name |
Isogaliellalactone
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
(1S,4R,7R,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-en-2-one
|
|
| SMILES |
CC1=C[C@@H]2C(=O)O[C@H]3[C@@]2([C@@H](C1)CC3)O
|
|
| 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 |
Isogaliellalactone
|
|
| CAS | NA | |
| PubChem CID | 139586534 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 0.6 |
| 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 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00004730 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.14 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.149 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 59.80% |
| Volume Distribution (VD): | 1.291 | Fu: | 45.44% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.348 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.666 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.424 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.156 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.229 | Half-life (T1/2): | 0.19 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.965 |
| Drug-inuced Liver Injury (DILI): | 0.345 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.755 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.262 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.074 | Eye Irritation: | 0.211 |
| Respiratory Toxicity: | 0.936 |
——————————————————————————————————————————
*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 | ||
 |
D0K7LU |  |
0.239 | ||||
|
D0A2AJ |  |
0.236 | ||||
|
D0U3GL |  |
0.235 | ||||
|
D0G6AB |  |
0.232 | ||||
|
D04JHN |  |
0.222 | ||||
|
D0Q6NZ |  |
0.221 | ||||
|
D04GJN |  |
0.216 | ||||
|
D03YVO |  |
0.215 | ||||
|
D0H1QY |  |
0.214 | ||||
|
D0K0EK |  |
0.210 | ||||