NPs Basic Information
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Name |
(3E,5S,8R,11E,13S)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
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| Molecular Formula | C16H24O6 | |
| IUPAC Name* |
(3E,5S,8R,11E,13S)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
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| SMILES |
C[C@@H]1CC[C@@H](/C=C/C(=O)OC(CC[C@@H](/C=C/C(=O)O1)O)C)O
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| InChI |
InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12?,13+,14+/m1/s1
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| InChIKey |
RBQNDQOKFICJGL-IRPMIKHVSA-N
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| Synonyms |
Pyrenophorol
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|
| CAS | NA | |
| PubChem CID | 133268483 | |
| 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: | 312.36 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.507 | MDCK Permeability: | 0.00006810 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.812 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.847 | Plasma Protein Binding (PPB): | 57.39% |
| Volume Distribution (VD): | 0.331 | Fu: | 48.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.472 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 6.399 | Half-life (T1/2): | 0.953 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.304 |
| Drug-inuced Liver Injury (DILI): | 0.629 | AMES Toxicity: | 0.421 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.916 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.752 | Eye Irritation: | 0.108 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC003404 |  |
0.486 | D0G6AB |  |
0.232 | ||
| ENC004377 |  |
0.486 | D0C7JF |  |
0.232 | ||
| ENC005849 |  |
0.459 | D0F1UL |  |
0.228 | ||
| ENC003788 |  |
0.459 | D02FEM |  |
0.226 | ||
| ENC002121 |  |
0.452 | D0K7LU |  |
0.225 | ||
| ENC003465 |  |
0.447 | D0D1SG |  |
0.224 | ||
| ENC003467 |  |
0.447 | D0P0HT |  |
0.222 | ||
| ENC004599 |  |
0.432 | D0S3WH |  |
0.221 | ||
| ENC004602 |  |
0.432 | D0I5DS |  |
0.220 | ||
| ENC001860 |  |
0.415 | D08PIQ |  |
0.220 | ||