NPs Basic Information
|
Name |
8alpha-Acetoxymultiplolide A
|
| Molecular Formula | C12H16O6 | |
| IUPAC Name* |
[(1S,4R,6R,7S,8E,10S)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] acetate
|
|
| SMILES |
C[C@@H]1C[C@H]([C@H](/C=C/[C@H]2[C@H](O2)C(=O)O1)O)OC(=O)C
|
|
| InChI |
InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3+/t6-,8+,9+,10-,11+/m1/s1
|
|
| InChIKey |
GITGKBOJRJGOIP-GGFJVNIXSA-N
|
|
| Synonyms |
8alpha-Acetoxymultiplolide A; CHEMBL446482
|
|
| CAS | NA | |
| PubChem CID | 24862056 | |
| ChEMBL ID | CHEMBL446482 |
*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: | 256.25 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.414 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00010605 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.6 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 71.96% |
| Volume Distribution (VD): | 0.834 | Fu: | 32.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.058 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.288 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.091 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 2.704 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.677 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.3 |
| Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.176 |
| Eye Corrosion: | 0.054 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.238 |
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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 | ||
| ENC002498 |  |
0.750 | D06WTZ |  |
0.252 | ||
| ENC002508 |  |
0.636 | D0H0ND |  |
0.248 | ||
| ENC003827 |  |
0.439 | D0T6WT |  |
0.225 | ||
| ENC003825 |  |
0.439 | D02HYK |  |
0.216 | ||
| ENC003826 |  |
0.439 | D02RQU |  |
0.215 | ||
| ENC003704 |  |
0.403 | D0OL7F |  |
0.214 | ||
| ENC002139 |  |
0.350 | D0E9KA |  |
0.213 | ||
| ENC002263 |  |
0.333 | D0M6VK |  |
0.213 | ||
| ENC005196 |  |
0.333 | D09WYX |  |
0.212 | ||
| ENC005194 |  |
0.302 | D04LHJ |  |
0.211 | ||