NPs Basic Information
|
Name |
(3E,5R,6S,8R,14S)-5,6,8-trihydroxy-14-(4-hydroxypentyl)-1-oxacyclotetradec-3-en-2-one
|
| Molecular Formula | C18H32O6 | |
| IUPAC Name* |
(3E,5R,6S,8R,14S)-5,6,8-trihydroxy-14-(4-hydroxypentyl)-1-oxacyclotetradec-3-en-2-one
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|
| SMILES |
CC(CCC[C@@H]1CCCCC[C@H](C[C@@H]([C@@H](/C=C/C(=O)O1)O)O)O)O
|
|
| InChI |
InChI=1S/C18H32O6/c1-13(19)6-5-9-15-8-4-2-3-7-14(20)12-17(22)16(21)10-11-18(23)24-15/h10-11,13-17,19-22H,2-9,12H2,1H3/b11-10+/t13?,14-,15+,16-,17+/m1/s1
|
|
| InChIKey |
IEEFPLKAUCOMGP-WHXLKVEFSA-N
|
|
| Synonyms |
Gliomasolide D
|
|
| CAS | NA | |
| PubChem CID | 156581207 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 344.4 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.967 | MDCK Permeability: | 0.00005080 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.661 | 20% Bioavailability (F20%): | 0.962 |
| 30% Bioavailability (F30%): | 0.856 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.252 | Plasma Protein Binding (PPB): | 32.42% |
| Volume Distribution (VD): | 1.566 | Fu: | 60.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.169 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.576 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.095 |
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ADMET: Excretion
| Clearance (CL): | 6.184 | Half-life (T1/2): | 0.936 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.293 |
| Drug-inuced Liver Injury (DILI): | 0.215 | AMES Toxicity: | 0.59 |
| Rat Oral Acute Toxicity: | 0.109 | Maximum Recommended Daily Dose: | 0.888 |
| Skin Sensitization: | 0.732 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.271 |
| Respiratory Toxicity: | 0.263 |
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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 | ||
| ENC006036 |  |
0.781 | D0OR2L |  |
0.261 | ||
| ENC003186 |  |
0.781 | D0T2PL |  |
0.244 | ||
| ENC002098 |  |
0.507 | D0G3SH |  |
0.243 | ||
| ENC002200 |  |
0.507 | D03ZTE |  |
0.243 | ||
| ENC004377 |  |
0.450 | D07GRH |  |
0.241 | ||
| ENC003404 |  |
0.450 | D06WTZ |  |
0.237 | ||
| ENC004121 |  |
0.375 | D08SVH |  |
0.233 | ||
| ENC005864 |  |
0.375 | D0M4WA |  |
0.233 | ||
| ENC004603 |  |
0.363 | D04URO |  |
0.233 | ||
| ENC003784 |  |
0.356 | D0K7HU |  |
0.232 | ||