NPs Basic Information
|
Name |
Sporulactone B
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
3,5,7-trimethoxy-3,4-dimethyl-2-benzofuran-1-one
|
|
| SMILES |
COc1cc(OC)c2c(c1C)C(C)(OC)OC2=O
|
|
| InChI |
InChI=1S/C13H16O5/c1-7-8(15-3)6-9(16-4)10-11(7)13(2,17-5)18-12(10)14/h6H,1-5H3/t13-/m0/s1
|
|
| InChIKey |
ISZDFCIJPLPBCJ-ZDUSSCGKSA-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: | 252.27 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.577 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.2 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.477 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 57.13% |
| Volume Distribution (VD): | 1.249 | Fu: | 26.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.695 | CYP1A2-substrate: | 0.966 |
| CYP2C19-inhibitor: | 0.208 | CYP2C19-substrate: | 0.919 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.597 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.847 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.663 |
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ADMET: Excretion
| Clearance (CL): | 8.203 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.55 | AMES Toxicity: | 0.54 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.114 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.482 |
| Respiratory Toxicity: | 0.107 |
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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 |  |
0.395 | ||
| ENC004296 |  |
0.690 | D02LZB |  |
0.295 | ||
| ENC004500 |  |
0.627 | D06GCK |  |
0.286 | ||
| ENC004501 |  |
0.603 | D09DHY |  |
0.280 | ||
| ENC005042 |  |
0.542 | D0AO5H |  |
0.277 | ||
| ENC002877 |  |
0.517 | D0Y7TS |  |
0.268 | ||
| ENC002745 |  |
0.484 | D0G4KG |  |
0.263 | ||
| ENC001379 |  |
0.450 | D0A8FB |  |
0.260 | ||
| ENC005163 |  |
0.444 | D09PJX |  |
0.258 | ||
| ENC006067 |  |
0.413 | D08CCE |  |
0.256 | ||