NPs Basic Information
|
Name |
pestalotiopsin E
|
| Molecular Formula | C20H32O6 | |
| IUPAC Name* |
(6,7,13-trimethoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl)acetate
|
|
| SMILES |
COC1C=C(C)CC(OC(C)=O)C23OC(OC)C(C1OC)C2CC3(C)C
|
|
| InChI |
InChI=1S/C20H32O6/c1-11-8-14(22-5)17(23-6)16-13-10-19(3,4)20(13,26-18(16)24-7)15(9-11)25-12(2)21/h8,13-18H,9-10H2,1-7H3/b11-8+/t13-,14-,15+,16?,17+,18-,20-/m1/s1
|
|
| InChIKey |
SAIPGNSFDADHGQ-ZLKRLNQASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 368.47 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.559 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.708 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.48 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.474 | Plasma Protein Binding (PPB): | 45.06% |
| Volume Distribution (VD): | 1.576 | Fu: | 45.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.031 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.306 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.409 |
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ADMET: Excretion
| Clearance (CL): | 5.436 | Half-life (T1/2): | 0.062 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.417 |
| Drug-inuced Liver Injury (DILI): | 0.749 | AMES Toxicity: | 0.228 |
| Rat Oral Acute Toxicity: | 0.771 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.22 |
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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 | ||
| ENC005786 |  |
1.000 | D07DIM |  |
0.250 | ||
| ENC003759 |  |
0.803 | D0E9KA |  |
0.226 | ||
| ENC005784 |  |
0.517 | D09NNA |  |
0.224 | ||
| ENC005785 |  |
0.478 | D0X7XG |  |
0.216 | ||
| ENC005032 |  |
0.388 | D0H2MO |  |
0.213 | ||
| ENC005783 |  |
0.367 | D0R2KY |  |
0.213 | ||
| ENC006152 |  |
0.316 | D04SFH |  |
0.211 | ||
| ENC005788 |  |
0.297 | D09WYX |  |
0.206 | ||
| ENC004900 |  |
0.296 | D03ZZK |  |
0.206 | ||
| ENC003277 |  |
0.296 | D0W2EK |  |
0.206 | ||