NPs Basic Information
|
Name |
Oxysporone
|
| Molecular Formula | C7H8O4 | |
| IUPAC Name* |
(3aS,4R,7aS)-4-hydroxy-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-2-one
|
|
| SMILES |
C1[C@H]2[C@@H](C=CO[C@H]2OC1=O)O
|
|
| InChI |
InChI=1S/C7H8O4/c8-5-1-2-10-7-4(5)3-6(9)11-7/h1-2,4-5,7-8H,3H2/t4-,5+,7-/m0/s1
|
|
| InChIKey |
RJIMODGWTUNSPV-BFHQHQDPSA-N
|
|
| Synonyms |
Oxysporone; (3aS,4R,7aS)-4-hydroxy-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-2-one; 3aalpha,7aalpha-Dihydro-4alpha-hydroxy-4H-furo[2,3-b]pyran-2(3H)-one
|
|
| CAS | NA | |
| PubChem CID | 14841096 | |
| 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: | 156.14 | ALogp: | -0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00003960 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.853 | Plasma Protein Binding (PPB): | 19.08% |
| Volume Distribution (VD): | 0.785 | Fu: | 74.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.205 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 6.104 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.595 |
| Drug-inuced Liver Injury (DILI): | 0.198 | AMES Toxicity: | 0.981 |
| Rat Oral Acute Toxicity: | 0.721 | Maximum Recommended Daily Dose: | 0.725 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.973 |
| Eye Corrosion: | 0.556 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.471 |
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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 | ||
| ENC001414 |  |
0.350 | D0WE3O |  |
0.182 | ||
| ENC003670 |  |
0.313 | D06WTZ |  |
0.181 | ||
| ENC000944 |  |
0.310 | D0H0ND |  |
0.177 | ||
| ENC002508 |  |
0.286 | D0K7LU |  |
0.176 | ||
| ENC003402 |  |
0.278 | D03DIG |  |
0.175 | ||
| ENC002454 |  |
0.278 | D0X5XU |  |
0.172 | ||
| ENC003462 |  |
0.273 | D0X7JN |  |
0.169 | ||
| ENC003241 |  |
0.271 | D0TS1Z |  |
0.167 | ||
| ENC005124 |  |
0.271 | D0Y7DP |  |
0.167 | ||
| ENC001883 |  |
0.271 | D0CL9S |  |
0.167 | ||