NPs Basic Information
|
Name |
hydroxyisoseiridin
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
|
|
| SMILES |
CCC(O)CCCC(O)C1=C(C)C(=O)OC1
|
|
| InChI |
InChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
|
|
| InChIKey |
XPQMGCGACCIMHQ-UHFFFAOYSA-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: | 228.29 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.735 | MDCK Permeability: | 0.00000972 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.75 |
| Human Intestinal Absorption (HIA): | 0.104 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.3 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 73.02% |
| Volume Distribution (VD): | 4.247 | Fu: | 28.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.653 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.257 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.544 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.349 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 14.409 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.821 | Maximum Recommended Daily Dose: | 0.797 |
| Skin Sensitization: | 0.441 | Carcinogencity: | 0.861 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.147 |
| Respiratory Toxicity: | 0.276 |
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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 | ||
| ENC005500 |  |
0.720 | D0Y3KG |  |
0.211 | ||
| ENC005887 |  |
0.384 | D01WUA |  |
0.196 | ||
| ENC005891 |  |
0.384 | D07AHW |  |
0.194 | ||
| ENC004512 |  |
0.377 | D0O3AB |  |
0.186 | ||
| ENC003607 |  |
0.345 | D02PWM |  |
0.182 | ||
| ENC000398 |  |
0.340 | D0N3NO |  |
0.182 | ||
| ENC004051 |  |
0.328 | D02RQU |  |
0.181 | ||
| ENC005860 |  |
0.323 | D00MYT |  |
0.181 | ||
| ENC005499 |  |
0.321 | D0F0YZ |  |
0.181 | ||
| ENC005465 |  |
0.320 | D0R6BR |  |
0.181 | ||