NPs Basic Information
|
Name |
Orsellide C
|
| Molecular Formula | C15H18O7 | |
| IUPAC Name* |
(2-methoxy-6-methyl-4-oxooxan-3-yl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1CC(=O)C(C(O1)OC)OC(=O)C2=C(C=C(C=C2C)O)O
|
|
| InChI |
InChI=1S/C15H18O7/c1-7-4-9(16)6-10(17)12(7)14(19)22-13-11(18)5-8(2)21-15(13)20-3/h4,6,8,13,15-17H,5H2,1-3H3
|
|
| InChIKey |
SCIDNYISLWFEKY-UHFFFAOYSA-N
|
|
| Synonyms |
Orsellide C
|
|
| CAS | NA | |
| PubChem CID | 73069410 | |
| 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: | 310.3 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.82 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.764 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.088 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.112 | Plasma Protein Binding (PPB): | 77.98% |
| Volume Distribution (VD): | 0.588 | Fu: | 18.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.266 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.28 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.666 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.234 |
| CYP3A4-inhibitor: | 0.251 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 13.836 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.905 | AMES Toxicity: | 0.076 |
| Rat Oral Acute Toxicity: | 0.083 | Maximum Recommended Daily Dose: | 0.153 |
| Skin Sensitization: | 0.216 | Carcinogencity: | 0.102 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.586 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
| ENC002972 |  |
0.714 | D07MGA |  |
0.277 | ||
| ENC003952 |  |
0.554 | D0H0SJ |  |
0.244 | ||
| ENC000729 |  |
0.500 | D0Z4PE |  |
0.236 | ||
| ENC004205 |  |
0.446 | D0O1UZ |  |
0.220 | ||
| ENC005503 |  |
0.436 | D0Q0PR |  |
0.219 | ||
| ENC005900 |  |
0.433 | D06GCK |  |
0.219 | ||
| ENC003448 |  |
0.423 | D01XWG |  |
0.218 | ||
| ENC002726 |  |
0.421 | D09PJX |  |
0.218 | ||
| ENC004206 |  |
0.418 | D0C1SF |  |
0.216 | ||
| ENC005638 |  |
0.406 | D0Y7PG |  |
0.215 | ||