NPs Basic Information
|
Name |
Dothideopyrone C
|
| Molecular Formula | C21H30O6 | |
| IUPAC Name* |
6-[(1S)-1-hydroxyheptyl]-4-methoxy-3-[(2-methyl-5-oxocyclopenten-1-yl)methoxymethyl]pyran-2-one
|
|
| SMILES |
CCCCCC[C@@H](C1=CC(=C(C(=O)O1)COCC2=C(CCC2=O)C)OC)O
|
|
| InChI |
InChI=1S/C21H30O6/c1-4-5-6-7-8-18(23)20-11-19(25-3)16(21(24)27-20)13-26-12-15-14(2)9-10-17(15)22/h11,18,23H,4-10,12-13H2,1-3H3/t18-/m0/s1
|
|
| InChIKey |
AWCOBCXYTXSSBK-SFHVURJKSA-N
|
|
| Synonyms |
Dothideopyrone C
|
|
| CAS | NA | |
| PubChem CID | 25243121 | |
| 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: | 378.5 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.85 | MDCK Permeability: | 0.00003610 |
| Pgp-inhibitor: | 0.929 | Pgp-substrate: | 0.707 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.507 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.587 | Plasma Protein Binding (PPB): | 91.65% |
| Volume Distribution (VD): | 0.638 | Fu: | 6.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.19 | CYP1A2-substrate: | 0.806 |
| CYP2C19-inhibitor: | 0.719 | CYP2C19-substrate: | 0.744 |
| CYP2C9-inhibitor: | 0.739 | CYP2C9-substrate: | 0.213 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.622 |
| CYP3A4-inhibitor: | 0.108 | CYP3A4-substrate: | 0.32 |
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ADMET: Excretion
| Clearance (CL): | 5.036 | Half-life (T1/2): | 0.67 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.581 |
| Drug-inuced Liver Injury (DILI): | 0.588 | AMES Toxicity: | 0.26 |
| Rat Oral Acute Toxicity: | 0.658 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.163 | Carcinogencity: | 0.632 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.842 |
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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 | ||
| ENC002550 |  |
0.646 | D0MM8N |  |
0.282 | ||
| ENC002549 |  |
0.588 | D0L7AS |  |
0.252 | ||
| ENC002551 |  |
0.521 | D02MLW |  |
0.246 | ||
| ENC003311 |  |
0.460 | D0P1FO |  |
0.230 | ||
| ENC005635 |  |
0.366 | D01WUA |  |
0.222 | ||
| ENC005564 |  |
0.349 | D0O1UZ |  |
0.221 | ||
| ENC002752 |  |
0.348 | D0I4DQ |  |
0.220 | ||
| ENC004051 |  |
0.330 | D0ZI4H |  |
0.213 | ||
| ENC003262 |  |
0.329 | D0L0GM |  |
0.212 | ||
| ENC005633 |  |
0.326 | D06FEA |  |
0.210 | ||