NPs Basic Information
|
Name |
diaporthsin D
|
| Molecular Formula | C14H26O5 | |
| IUPAC Name* |
3-hydroxybutan-2-yl7,9-dihydroxydec-4-enoate
|
|
| SMILES |
CC(O)CC(O)CC=CCCC(=O)OC(C)C(C)O
|
|
| InChI |
InChI=1S/C14H26O5/c1-10(15)9-13(17)7-5-4-6-8-14(18)19-12(3)11(2)16/h4-5,10-13,15-17H,6-9H2,1-3H3/b5-4+/t10-,11-,12-,13+/m1/s1
|
|
| InChIKey |
NWRZZKKBALEEIY-NBNVLPKYSA-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: | 274.36 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.962 | MDCK Permeability: | 0.00105625 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.557 |
| Human Intestinal Absorption (HIA): | 0.367 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.88 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.351 | Plasma Protein Binding (PPB): | 20.69% |
| Volume Distribution (VD): | 1.346 | Fu: | 52.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.477 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.812 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 9.638 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.323 |
| Skin Sensitization: | 0.283 | Carcinogencity: | 0.4 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.092 |
| Respiratory Toxicity: | 0.022 |
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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 | ||
| ENC005381 |  |
0.667 | D0C6NM |  |
0.269 | ||
| ENC005382 |  |
0.632 | D0H2YX |  |
0.243 | ||
| ENC005374 |  |
0.611 | D09CZA |  |
0.237 | ||
| ENC005377 |  |
0.600 | D03KIA |  |
0.230 | ||
| ENC005375 |  |
0.525 | D03XTC |  |
0.227 | ||
| ENC004454 |  |
0.372 | D0U5CE |  |
0.220 | ||
| ENC002791 |  |
0.338 | D03LGG |  |
0.220 | ||
| ENC001642 |  |
0.333 | D04LCQ |  |
0.219 | ||
| ENC005383 |  |
0.322 | D00WUF |  |
0.219 | ||
| ENC004978 |  |
0.307 | D06HZY |  |
0.212 | ||