NPs Basic Information
|
Name |
Scirpyrone A
|
| Molecular Formula | C14H18O6 | |
| IUPAC Name* |
6-[(2R,4R)-2-butyl-4-hydroxy-5-oxooxolan-2-yl]-4-methoxypyran-2-one
|
|
| SMILES |
CCCC[C@@]1(C[C@H](C(=O)O1)O)C2=CC(=CC(=O)O2)OC
|
|
| InChI |
InChI=1S/C14H18O6/c1-3-4-5-14(8-10(15)13(17)20-14)11-6-9(18-2)7-12(16)19-11/h6-7,10,15H,3-5,8H2,1-2H3/t10-,14-/m1/s1
|
|
| InChIKey |
HKQVKOAOXNMGFT-QMTHXVAHSA-N
|
|
| Synonyms |
Scirpyrone A
|
|
| CAS | NA | |
| PubChem CID | 57409271 | |
| 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: | 282.29 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.829 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.709 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.887 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.218 | Plasma Protein Binding (PPB): | 86.90% |
| Volume Distribution (VD): | 0.931 | Fu: | 21.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.13 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.06 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.762 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.179 |
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ADMET: Excretion
| Clearance (CL): | 6.936 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.237 |
| Drug-inuced Liver Injury (DILI): | 0.386 | AMES Toxicity: | 0.06 |
| Rat Oral Acute Toxicity: | 0.476 | Maximum Recommended Daily Dose: | 0.354 |
| Skin Sensitization: | 0.179 | Carcinogencity: | 0.119 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.642 |
| Respiratory Toxicity: | 0.065 |
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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 | ||
| ENC005564 |  |
0.455 | D0O3AB |  |
0.250 | ||
| ENC006020 |  |
0.403 | D0L7AS |  |
0.240 | ||
| ENC005210 |  |
0.382 | D0P1FO |  |
0.240 | ||
| ENC003881 |  |
0.382 | D0T1LK |  |
0.225 | ||
| ENC005859 |  |
0.380 | D0S5CH |  |
0.220 | ||
| ENC006019 |  |
0.377 | D00XWD |  |
0.216 | ||
| ENC006021 |  |
0.373 | D0C1SF |  |
0.212 | ||
| ENC006023 |  |
0.371 | D05CKR |  |
0.212 | ||
| ENC002479 |  |
0.368 | D06FVX |  |
0.208 | ||
| ENC005860 |  |
0.361 | D03ELL |  |
0.206 | ||