NPs Basic Information
|
Name |
Dothideopyrone D
|
| Molecular Formula | C28H42O9 | |
| IUPAC Name* |
6-[(1S)-1-hydroxyheptyl]-3-[[6-[(1S)-1-hydroxyheptyl]-4-methoxy-2-oxopyran-3-yl]methoxymethyl]-4-methoxypyran-2-one
|
|
| SMILES |
CCCCCC[C@@H](C1=CC(=C(C(=O)O1)COCC2=C(C=C(OC2=O)[C@H](CCCCCC)O)OC)OC)O
|
|
| InChI |
InChI=1S/C28H42O9/c1-5-7-9-11-13-21(29)25-15-23(33-3)19(27(31)36-25)17-35-18-20-24(34-4)16-26(37-28(20)32)22(30)14-12-10-8-6-2/h15-16,21-22,29-30H,5-14,17-18H2,1-4H3/t21-,22-/m0/s1
|
|
| InChIKey |
SGRAZUPUHSLNRS-VXKWHMMOSA-N
|
|
| Synonyms |
Dothideopyrone D
|
|
| CAS | NA | |
| PubChem CID | 25243206 | |
| 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: | 522.6 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 121.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 37 | QED Weighted: | 0.241 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.009 | MDCK Permeability: | 0.00004700 |
| Pgp-inhibitor: | 0.97 | Pgp-substrate: | 0.991 |
| Human Intestinal Absorption (HIA): | 0.086 | 20% Bioavailability (F20%): | 0.483 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.136 | Plasma Protein Binding (PPB): | 95.32% |
| Volume Distribution (VD): | 0.768 | Fu: | 3.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.136 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.729 | CYP2C19-substrate: | 0.482 |
| CYP2C9-inhibitor: | 0.909 | CYP2C9-substrate: | 0.904 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.822 |
| CYP3A4-inhibitor: | 0.38 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 4.599 | Half-life (T1/2): | 0.408 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.781 |
| Drug-inuced Liver Injury (DILI): | 0.793 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.949 | Maximum Recommended Daily Dose: | 0.556 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.368 |
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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 | ||
| ENC002548 |  |
0.521 | D0MM8N |  |
0.290 | ||
| ENC002550 |  |
0.491 | D02MLW |  |
0.268 | ||
| ENC002549 |  |
0.449 | D0T9TJ |  |
0.264 | ||
| ENC003311 |  |
0.360 | D00MLW |  |
0.247 | ||
| ENC001247 |  |
0.330 | D0D9NY |  |
0.239 | ||
| ENC004061 |  |
0.320 | D05CPV |  |
0.238 | ||
| ENC001235 |  |
0.318 | D0I4DQ |  |
0.237 | ||
| ENC002752 |  |
0.317 | D0L0GM |  |
0.236 | ||
| ENC000813 |  |
0.313 | D0K8CI |  |
0.230 | ||
| ENC001265 |  |
0.312 | D06GCK |  |
0.229 | ||