NPs Basic Information
|
Name |
hydroxyseiridin
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
3-(1,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one
|
|
| SMILES |
CC1=C(C(O)CCCCC(C)O)COC1=O
|
|
| InChI |
InChI=1S/C12H20O4/c1-8(13)5-3-4-6-11(14)10-7-16-12(15)9(10)2/h8,11,13-14H,3-7H2,1-2H3
|
|
| InChIKey |
DCUDDTMRYXTTLF-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: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.745 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.285 |
| Human Intestinal Absorption (HIA): | 0.08 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.137 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 84.57% |
| Volume Distribution (VD): | 3.959 | Fu: | 23.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.758 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.225 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.813 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.501 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 12.858 | Half-life (T1/2): | 0.871 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.168 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.811 | Maximum Recommended Daily Dose: | 0.284 |
| Skin Sensitization: | 0.345 | Carcinogencity: | 0.886 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.198 |
| Respiratory Toxicity: | 0.076 |
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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 | ||
| ENC005501 |  |
0.720 | D0N3NO |  |
0.194 | ||
| ENC002163 |  |
0.403 | D07AHW |  |
0.194 | ||
| ENC005466 |  |
0.384 | D0D9NY |  |
0.191 | ||
| ENC004512 |  |
0.377 | D0Y3KG |  |
0.190 | ||
| ENC003607 |  |
0.345 | D0Q9YT |  |
0.187 | ||
| ENC004708 |  |
0.344 | D0I8FI |  |
0.186 | ||
| ENC003308 |  |
0.344 | D02UFG |  |
0.186 | ||
| ENC004082 |  |
0.338 | D0V5IW |  |
0.185 | ||
| ENC005637 |  |
0.328 | D01WUA |  |
0.184 | ||
| ENC004084 |  |
0.328 | D0ZI4H |  |
0.184 | ||