NPs Basic Information
|
Name |
5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
|
|
| SMILES |
C[C@H](C1C=CC(O1)C2CCC(=O)O2)O
|
|
| InChI |
InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7?,8?,9?/m1/s1
|
|
| InChIKey |
SJSGYYGIRSKXTM-LJSVPSOQSA-N
|
|
| Synonyms |
DIPLOBIFURANYLONE B
|
|
| CAS | NA | |
| PubChem CID | 133673115 | |
| 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: | 198.22 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.526 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00024131 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.199 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.825 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.747 | Plasma Protein Binding (PPB): | 19.79% |
| Volume Distribution (VD): | 1.651 | Fu: | 61.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.478 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.474 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 4.141 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.392 | AMES Toxicity: | 0.27 |
| Rat Oral Acute Toxicity: | 0.135 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.206 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.055 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC003623 |  |
0.406 | D02IIW |  |
0.213 | ||
| ENC005254 |  |
0.368 | D04JHN |  |
0.193 | ||
| ENC005532 |  |
0.339 | D0Z9QR |  |
0.191 | ||
| ENC005196 |  |
0.324 | D0K7LU |  |
0.189 | ||
| ENC000238 |  |
0.318 | D0G6AB |  |
0.188 | ||
| ENC002508 |  |
0.311 | D0C7JF |  |
0.188 | ||
| ENC003704 |  |
0.307 | D0A2AJ |  |
0.187 | ||
| ENC005255 |  |
0.306 | D0Z8AA |  |
0.186 | ||
| ENC005694 |  |
0.302 | D0Z8EX |  |
0.186 | ||
| ENC005833 |  |
0.300 | D0R2KF |  |
0.184 | ||