NPs Basic Information
|
Name |
diaporthsin B
|
| Molecular Formula | C10H18O4 | |
| IUPAC Name* |
7,9-dihydroxydec-4-enoicacid
|
|
| SMILES |
CC(O)CC(O)CC=CCCC(=O)O
|
|
| InChI |
InChI=1S/C10H18O4/c1-8(11)7-9(12)5-3-2-4-6-10(13)14/h2-3,8-9,11-12H,4-7H2,1H3,(H,13,14)/b3-2+/t8-,9+/m1/s1
|
|
| InChIKey |
LDHXOBFZAJWOQV-ALCGYSGWSA-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: | 202.25 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.432 | MDCK Permeability: | 0.00466100 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.138 |
| Human Intestinal Absorption (HIA): | 0.188 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.686 | Plasma Protein Binding (PPB): | 16.76% |
| Volume Distribution (VD): | 0.336 | Fu: | 66.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.954 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.038 |
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ADMET: Excretion
| Clearance (CL): | 8.038 | Half-life (T1/2): | 0.832 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.005 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.345 |
| Skin Sensitization: | 0.388 | Carcinogencity: | 0.128 |
| Eye Corrosion: | 0.822 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC005375 |  |
0.778 | D0EP8X |  |
0.279 | ||
| ENC005381 |  |
0.711 | D06FEA |  |
0.277 | ||
| ENC005382 |  |
0.667 | D00WUF |  |
0.275 | ||
| ENC005377 |  |
0.660 | D07SJT |  |
0.271 | ||
| ENC005376 |  |
0.611 | D0UE9X |  |
0.253 | ||
| ENC002791 |  |
0.433 | D05ZTH |  |
0.253 | ||
| ENC002562 |  |
0.380 | D0R3QY |  |
0.250 | ||
| ENC000890 |  |
0.354 | D0Q5XX |  |
0.247 | ||
| ENC003308 |  |
0.333 | D0FD0H |  |
0.245 | ||
| ENC004708 |  |
0.333 | D08QGD |  |
0.244 | ||