NPs Basic Information
|
Name |
diaporthsin F
|
| Molecular Formula | C13H20O6 | |
| IUPAC Name* |
(7-methoxy-2-methyl-5,10-dioxooxecan-4-yl)acetate
|
|
| SMILES |
COC1CCC(=O)OC(C)CC(OC(C)=O)C(=O)C1
|
|
| InChI |
InChI=1S/C13H20O6/c1-8-6-12(19-9(2)14)11(15)7-10(17-3)4-5-13(16)18-8/h8,10,12H,4-7H2,1-3H3/t8-,10+,12-/m1/s1
|
|
| InChIKey |
VWCGFRJVPRKCNX-UBHAPETDSA-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: | 272.3 | ALogp: | 1.0 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.708 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.508 | MDCK Permeability: | 0.00006200 |
| Pgp-inhibitor: | 0.858 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.688 | Plasma Protein Binding (PPB): | 19.90% |
| Volume Distribution (VD): | 0.58 | Fu: | 70.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.077 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.497 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 6.193 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.57 |
| Drug-inuced Liver Injury (DILI): | 0.796 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.627 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.853 |
| Eye Corrosion: | 0.798 | Eye Irritation: | 0.351 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC003836 |  |
0.333 | D0I5DS |  |
0.240 | ||
| ENC003473 |  |
0.333 | D0Q4SD |  |
0.239 | ||
| ENC002313 |  |
0.326 | D0X4RS |  |
0.238 | ||
| ENC005137 |  |
0.326 | D02DKD |  |
0.236 | ||
| ENC002312 |  |
0.326 | D0EP0C |  |
0.234 | ||
| ENC000238 |  |
0.321 | D0T6WT |  |
0.233 | ||
| ENC002048 |  |
0.318 | D0R7WU |  |
0.232 | ||
| ENC003827 |  |
0.311 | D09WYX |  |
0.230 | ||
| ENC003826 |  |
0.311 | D0I2SD |  |
0.227 | ||
| ENC003825 |  |
0.311 | D04SFH |  |
0.227 | ||