NPs Basic Information
|
Name |
Orsellide A
|
| Molecular Formula | C15H18O8 | |
| IUPAC Name* |
(5-hydroxy-2-methoxy-6-methyl-4-oxooxan-3-yl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1C(C(=O)C(C(O1)OC)OC(=O)C2=C(C=C(C=C2C)O)O)O
|
|
| InChI |
InChI=1S/C15H18O8/c1-6-4-8(16)5-9(17)10(6)14(20)23-13-12(19)11(18)7(2)22-15(13)21-3/h4-5,7,11,13,15-18H,1-3H3
|
|
| InChIKey |
NIESVUZNUQXFRG-UHFFFAOYSA-N
|
|
| Synonyms |
Orsellide A
|
|
| CAS | NA | |
| PubChem CID | 73001684 | |
| ChEMBL ID | NA |
*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: | 326.3 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.692 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.211 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.417 |
| Human Intestinal Absorption (HIA): | 0.044 | 20% Bioavailability (F20%): | 0.061 |
| 30% Bioavailability (F30%): | 0.323 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.366 | Plasma Protein Binding (PPB): | 76.74% |
| Volume Distribution (VD): | 0.936 | Fu: | 29.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.471 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 5.914 | Half-life (T1/2): | 0.806 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.307 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.222 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.431 |
| Respiratory Toxicity: | 0.353 |
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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 | ||
| ENC003952 |  |
0.770 | D0H0SJ |  |
0.273 | ||
| ENC002973 |  |
0.714 | D07MGA |  |
0.258 | ||
| ENC000729 |  |
0.484 | D0Z4PE |  |
0.256 | ||
| ENC005638 |  |
0.442 | D01XWG |  |
0.242 | ||
| ENC004205 |  |
0.434 | D0Q0PR |  |
0.241 | ||
| ENC004206 |  |
0.425 | D0AZ8C |  |
0.233 | ||
| ENC005900 |  |
0.420 | D0S0LZ |  |
0.229 | ||
| ENC000674 |  |
0.415 | D0C9XJ |  |
0.228 | ||
| ENC005503 |  |
0.412 | D07VLY |  |
0.228 | ||
| ENC002155 |  |
0.405 | D0I9HF |  |
0.226 | ||