NPs Basic Information
|
Name |
Sporulactone C
|
| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
3-hydroxy-3-(hydroxymethyl)-5,7-dimethoxy-4-methyl-2-benzofuran-1-one
|
|
| SMILES |
COc1cc(OC)c2c(c1C)C(O)(CO)OC2=O
|
|
| InChI |
InChI=1S/C12H14O6/c1-6-7(16-2)4-8(17-3)9-10(6)12(15,5-13)18-11(9)14/h4,13,15H,5H2,1-3H3
|
|
| InChIKey |
UYYUXOCWUZFOED-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 254.24 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.773 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.95 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 41.49% |
| Volume Distribution (VD): | 1.125 | Fu: | 34.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.431 | CYP1A2-substrate: | 0.807 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.866 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.468 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.552 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.339 |
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ADMET: Excretion
| Clearance (CL): | 5.945 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.384 | AMES Toxicity: | 0.321 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.059 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.122 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC004498 |  |
0.722 | D0C1SF |  |
0.345 | ||
| ENC004501 |  |
0.712 | D06GCK |  |
0.286 | ||
| ENC004296 |  |
0.633 | D0G4KG |  |
0.263 | ||
| ENC004499 |  |
0.627 | D0AO5H |  |
0.262 | ||
| ENC002877 |  |
0.517 | D09PJX |  |
0.258 | ||
| ENC002745 |  |
0.484 | D06QKV |  |
0.256 | ||
| ENC004503 |  |
0.457 | D0Y7TS |  |
0.242 | ||
| ENC005163 |  |
0.422 | D02LZB |  |
0.242 | ||
| ENC005042 |  |
0.422 | D0Q9ON |  |
0.242 | ||
| ENC005907 |  |
0.412 | D08CCE |  |
0.241 | ||