NPs Basic Information
|
Name |
8-hydroxy-pregaliellalactone B
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one
|
|
| SMILES |
C=CCCC1C=C(C(O)CC)C(=O)O1
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10?/m0/s1
|
|
| InChIKey |
HGZDGKOKKUFJII-PEHGTWAWSA-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: | 196.25 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.626 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.81 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.074 | Plasma Protein Binding (PPB): | 89.60% |
| Volume Distribution (VD): | 0.84 | Fu: | 9.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.128 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.764 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.855 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 9.422 | Half-life (T1/2): | 0.804 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.335 | Maximum Recommended Daily Dose: | 0.875 |
| Skin Sensitization: | 0.508 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.383 |
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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 | ||
| ENC005799 |  |
0.574 | D0W0MF |  |
0.212 | ||
| ENC005800 |  |
0.392 | D07AHW |  |
0.211 | ||
| ENC003800 |  |
0.360 | D06NSA |  |
0.203 | ||
| ENC004144 |  |
0.317 | D00SJE |  |
0.203 | ||
| ENC005801 |  |
0.317 | D0CT4D |  |
0.182 | ||
| ENC003677 |  |
0.288 | D0X2MB |  |
0.182 | ||
| ENC001016 |  |
0.265 | D06WTZ |  |
0.180 | ||
| ENC002575 |  |
0.263 | D05BQK |  |
0.176 | ||
| ENC005106 |  |
0.263 | D0Z5BC |  |
0.175 | ||
| ENC002367 |  |
0.263 | D0S8TD |  |
0.173 | ||