NPs Basic Information
|
Name |
Sartorypyrone E
|
| Molecular Formula | C26H40O5 | |
| IUPAC Name* |
3-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-hydroxy-6-methylpyran-2-one
|
|
| SMILES |
CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H](C(C)(C)O)O)O
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|
| InChI |
InChI=1S/C26H40O5/c1-18(10-8-12-20(3)14-16-24(28)26(5,6)30)9-7-11-19(2)13-15-22-23(27)17-21(4)31-25(22)29/h9,12-13,17,24,27-28,30H,7-8,10-11,14-16H2,1-6H3/b18-9+,19-13+,20-12+/t24-/m0/s1
|
|
| InChIKey |
TZQLBRHWARFZKE-BHPSZCLXSA-N
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|
| Synonyms |
Sartorypyrone E
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|
| CAS | NA | |
| PubChem CID | 146682796 | |
| 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: | 432.6 | ALogp: | 5.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 31 | QED Weighted: | 0.368 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.765 | MDCK Permeability: | 0.00003430 |
| Pgp-inhibitor: | 0.782 | Pgp-substrate: | 0.9 |
| Human Intestinal Absorption (HIA): | 0.491 | 20% Bioavailability (F20%): | 0.759 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 93.67% |
| Volume Distribution (VD): | 0.3 | Fu: | 1.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.085 | CYP1A2-substrate: | 0.4 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.703 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.4 | CYP2D6-substrate: | 0.834 |
| CYP3A4-inhibitor: | 0.159 | CYP3A4-substrate: | 0.144 |
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ADMET: Excretion
| Clearance (CL): | 3.462 | Half-life (T1/2): | 0.571 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.958 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.089 |
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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 | ||
| ENC002960 |  |
0.496 | D09XWD |  |
0.410 | ||
| ENC003114 |  |
0.471 | D03VFL |  |
0.388 | ||
| ENC003842 |  |
0.464 | D05XQE |  |
0.375 | ||
| ENC003496 |  |
0.464 | D00FSV |  |
0.252 | ||
| ENC006119 |  |
0.463 | D01ZUA |  |
0.249 | ||
| ENC001716 |  |
0.418 | D04FBR |  |
0.223 | ||
| ENC001465 |  |
0.411 | D0AY7K |  |
0.191 | ||
| ENC001466 |  |
0.411 | D0U5CE |  |
0.190 | ||
| ENC001462 |  |
0.385 | D03LGG |  |
0.190 | ||
| ENC001096 |  |
0.385 | D0L7AS |  |
0.189 | ||