NPs Basic Information
|
Name |
Dothideopyrone B
|
| Molecular Formula | C15H24O5 | |
| IUPAC Name* |
6-[(1S)-1-hydroxyheptyl]-4-methoxy-3-(methoxymethyl)pyran-2-one
|
|
| SMILES |
CCCCCC[C@@H](C1=CC(=C(C(=O)O1)COC)OC)O
|
|
| InChI |
InChI=1S/C15H24O5/c1-4-5-6-7-8-12(16)14-9-13(19-3)11(10-18-2)15(17)20-14/h9,12,16H,4-8,10H2,1-3H3/t12-/m0/s1
|
|
| InChIKey |
DRAHFTWRYFJJTR-LBPRGKRZSA-N
|
|
| Synonyms |
Dothideopyrone B
|
|
| CAS | NA | |
| PubChem CID | 25243205 | |
| 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: | 284.35 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.702 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.735 | MDCK Permeability: | 0.00003750 |
| Pgp-inhibitor: | 0.218 | Pgp-substrate: | 0.188 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.058 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 72.80% |
| Volume Distribution (VD): | 0.773 | Fu: | 25.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.574 | CYP1A2-substrate: | 0.957 |
| CYP2C19-inhibitor: | 0.503 | CYP2C19-substrate: | 0.797 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.761 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.76 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 5.577 | Half-life (T1/2): | 0.542 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.439 |
| Drug-inuced Liver Injury (DILI): | 0.434 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.299 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.239 | Carcinogencity: | 0.202 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.436 |
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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 | ||
| ENC002549 |  |
0.783 | D02MLW |  |
0.270 | ||
| ENC002548 |  |
0.646 | D0MM8N |  |
0.260 | ||
| ENC003311 |  |
0.597 | D02XJY |  |
0.253 | ||
| ENC002551 |  |
0.491 | D0L7AS |  |
0.252 | ||
| ENC005564 |  |
0.455 | D03LGG |  |
0.247 | ||
| ENC005635 |  |
0.446 | D0U5CE |  |
0.247 | ||
| ENC003693 |  |
0.414 | D0VU8Q |  |
0.235 | ||
| ENC003262 |  |
0.409 | D0H2SY |  |
0.234 | ||
| ENC003466 |  |
0.403 | D09GYT |  |
0.234 | ||
| ENC004051 |  |
0.403 | D01WUA |  |
0.229 | ||