NPs Basic Information
|
Name |
Streptolactone
|
| Molecular Formula | C18H16O5 | |
| IUPAC Name* |
2-butanoyl-4,7-dihydroxy-3-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CCCC(=O)C1=C(C(=C2C(=C1)C3=C(C(=CC=C3)O)C(=O)O2)O)C
|
|
| InChI |
InChI=1S/C18H16O5/c1-3-5-13(19)11-8-12-10-6-4-7-14(20)15(10)18(22)23-17(12)16(21)9(11)2/h4,6-8,20-21H,3,5H2,1-2H3
|
|
| InChIKey |
LEIRFADTOFDMCB-UHFFFAOYSA-N
|
|
| Synonyms |
Streptolactone
|
|
| CAS | NA | |
| PubChem CID | 156582640 | |
| 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: | 312.3 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.884 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 96.86% |
| Volume Distribution (VD): | 0.619 | Fu: | 3.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.598 |
| CYP2C19-inhibitor: | 0.589 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.781 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.638 | CYP2D6-substrate: | 0.287 |
| CYP3A4-inhibitor: | 0.298 | CYP3A4-substrate: | 0.079 |
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ADMET: Excretion
| Clearance (CL): | 2.715 | Half-life (T1/2): | 0.497 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.646 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.427 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.669 |
| Skin Sensitization: | 0.758 | Carcinogencity: | 0.386 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.901 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC001111 |  |
0.561 | D0G5UB |  |
0.309 | ||
| ENC004046 |  |
0.413 | D0Z3DY |  |
0.305 | ||
| ENC004983 |  |
0.410 | D0O6KE |  |
0.301 | ||
| ENC001513 |  |
0.400 | D02TJS |  |
0.301 | ||
| ENC003785 |  |
0.400 | D06FVX |  |
0.295 | ||
| ENC002901 |  |
0.398 | D06GCK |  |
0.282 | ||
| ENC004823 |  |
0.384 | D0K8KX |  |
0.281 | ||
| ENC002516 |  |
0.379 | D0E3OF |  |
0.280 | ||
| ENC004887 |  |
0.378 | D0H2ZW |  |
0.278 | ||
| ENC004883 |  |
0.378 | D0JO3U |  |
0.275 | ||