NPs Basic Information
|
Name |
diaporthsin C
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
9,11-dihydroxydodec-6-enoicacid
|
|
| SMILES |
CC(O)CC(O)CC=CCCCCC(=O)O
|
|
| InChI |
InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h3,5,10-11,13-14H,2,4,6-9H2,1H3,(H,15,16)/b5-3+/t10-,11+/m1/s1
|
|
| InChIKey |
FQOOVEOLMFGVPQ-YYMQPOIQSA-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: | 230.3 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.419 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.334 | MDCK Permeability: | 0.00181869 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.093 |
| Human Intestinal Absorption (HIA): | 0.331 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.791 | Plasma Protein Binding (PPB): | 41.08% |
| Volume Distribution (VD): | 0.393 | Fu: | 46.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.037 |
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ADMET: Excretion
| Clearance (CL): | 9.35 | Half-life (T1/2): | 0.849 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.005 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.276 |
| Skin Sensitization: | 0.509 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.724 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC005374 |  |
0.778 | D0UE9X |  |
0.370 | ||
| ENC005377 |  |
0.618 | D0Z5BC |  |
0.362 | ||
| ENC005381 |  |
0.596 | D06FEA |  |
0.349 | ||
| ENC005382 |  |
0.593 | D0O1PH |  |
0.346 | ||
| ENC005376 |  |
0.525 | D0O1TC |  |
0.342 | ||
| ENC002562 |  |
0.507 | D0FD0H |  |
0.340 | ||
| ENC003556 |  |
0.444 | D0E4WR |  |
0.322 | ||
| ENC004759 |  |
0.444 | D09SRR |  |
0.311 | ||
| ENC001554 |  |
0.443 | D0N3NO |  |
0.300 | ||
| ENC002791 |  |
0.438 | D0EP8X |  |
0.298 | ||