NPs Basic Information
|
Name |
Sporulactone F
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
3,4-bis(hydroxymethyl)-6,8-dimethoxy-5-methylisochromen-1-one
|
|
| SMILES |
COc1cc(OC)c2c(=O)oc(CO)c(CO)c2c1C
|
|
| InChI |
InChI=1S/C14H16O6/c1-7-9(18-2)4-10(19-3)13-12(7)8(5-15)11(6-16)20-14(13)17/h4,15-16H,5-6H2,1-3H3
|
|
| InChIKey |
JXOFHZOVEQAMCK-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: | 280.28 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.883 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.976 | MDCK Permeability: | 0.00003180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.098 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.163 | Plasma Protein Binding (PPB): | 69.24% |
| Volume Distribution (VD): | 1.132 | Fu: | 22.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.853 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.756 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.671 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 5.747 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.943 |
| Drug-inuced Liver Injury (DILI): | 0.944 | AMES Toxicity: | 0.319 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.222 |
| Respiratory Toxicity: | 0.061 |
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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 | ||
| ENC002878 |  |
0.750 | D06GCK |  |
0.323 | ||
| ENC004502 |  |
0.594 | D0G4KG |  |
0.305 | ||
| ENC002879 |  |
0.569 | D0C1SF |  |
0.293 | ||
| ENC004500 |  |
0.457 | D0Y7TS |  |
0.265 | ||
| ENC005905 |  |
0.449 | D0F4ZY |  |
0.260 | ||
| ENC005902 |  |
0.431 | D0AO5H |  |
0.258 | ||
| ENC002942 |  |
0.429 | D06QKV |  |
0.253 | ||
| ENC004501 |  |
0.427 | D07MUN |  |
0.243 | ||
| ENC002877 |  |
0.426 | D09PJX |  |
0.242 | ||
| ENC005334 |  |
0.414 | D0D4HN |  |
0.241 | ||