NPs Basic Information
|
Name |
diaporthsin K
|
| Molecular Formula | C28H42O9 | |
| IUPAC Name* |
[8-[2-(2-ethoxy-2-oxoethyl)-4,6-dihydroxyphenyl]-8-oxooctyl]7,9-dihydroxydec-4-enoate
|
|
| SMILES |
CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCCCCOC(=O)CCC=CCC(O)CC(C)O
|
|
| InChI |
InChI=1S/C28H42O9/c1-3-36-27(35)18-21-17-23(31)19-25(33)28(21)24(32)13-9-5-4-6-11-15-37-26(34)14-10-7-8-12-22(30)16-20(2)29/h7-8,17,19-20,22,29-31,33H,3-6,9-16,18H2,1-2H3/b8-7+/t20-,22+/m1/s1
|
|
| InChIKey |
ZCSCYQPNPIKRJX-XASFLLNLSA-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: | 522.64 | ALogp: | 4.1 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 150.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 37 | QED Weighted: | 0.087 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.111 | MDCK Permeability: | 0.00005740 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.954 |
| Human Intestinal Absorption (HIA): | 0.691 | 20% Bioavailability (F20%): | 0.916 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.201 | Plasma Protein Binding (PPB): | 88.66% |
| Volume Distribution (VD): | 0.592 | Fu: | 11.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.716 | CYP1A2-substrate: | 0.131 |
| CYP2C19-inhibitor: | 0.902 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.902 | CYP2C9-substrate: | 0.97 |
| CYP2D6-inhibitor: | 0.737 | CYP2D6-substrate: | 0.062 |
| CYP3A4-inhibitor: | 0.894 | CYP3A4-substrate: | 0.158 |
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ADMET: Excretion
| Clearance (CL): | 14.744 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.092 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.901 |
| Skin Sensitization: | 0.86 | Carcinogencity: | 0.172 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.238 |
| Respiratory Toxicity: | 0.099 |
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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 | ||
| ENC003027 |  |
0.585 | D00MLW |  |
0.310 | ||
| ENC003189 |  |
0.575 | D0H2YX |  |
0.303 | ||
| ENC002055 |  |
0.557 | D0G2KD |  |
0.302 | ||
| ENC004914 |  |
0.532 | D09SRR |  |
0.283 | ||
| ENC002685 |  |
0.491 | D03JSJ |  |
0.277 | ||
| ENC002047 |  |
0.459 | D05LQX |  |
0.275 | ||
| ENC003741 |  |
0.447 | D0O1PH |  |
0.273 | ||
| ENC004669 |  |
0.447 | D0OR6A |  |
0.271 | ||
| ENC003972 |  |
0.447 | D0AY9Q |  |
0.263 | ||
| ENC005382 |  |
0.422 | D0ZI4H |  |
0.257 | ||