NPs Basic Information
|
Name |
exo-1,2-O-Ethylidene-alpha-d-erythrofuranose
|
| Molecular Formula | C6H10O4 | |
| IUPAC Name* |
(3aR,6S,6aR)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
|
|
| SMILES |
CC1O[C@@H]2[C@H](CO[C@@H]2O1)O
|
|
| InChI |
InChI=1S/C6H10O4/c1-3-9-5-4(7)2-8-6(5)10-3/h3-7H,2H2,1H3/t3?,4-,5+,6+/m0/s1
|
|
| InChIKey |
FGOZRDRMYJOMIG-HVILQDHVSA-N
|
|
| Synonyms |
exo-1,2-O-Ethylidene-.alpha.-d-erythrofuranose; 2-Methyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol #
|
|
| CAS | NA | |
| PubChem CID | 91691400 | |
| 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: | 146.14 | ALogp: | -0.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 47.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 10 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00004210 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.437 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.645 | Plasma Protein Binding (PPB): | 9.07% |
| Volume Distribution (VD): | 1.606 | Fu: | 90.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.066 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.239 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 4.501 | Half-life (T1/2): | 0.74 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.448 |
| Drug-inuced Liver Injury (DILI): | 0.393 | AMES Toxicity: | 0.962 |
| Rat Oral Acute Toxicity: | 0.668 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.432 | Carcinogencity: | 0.865 |
| Eye Corrosion: | 0.175 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.046 |
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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 | ||
| ENC000447 |  |
0.366 | D0YS7D |  |
0.306 | ||
| ENC001251 |  |
0.298 | D07HZY |  |
0.286 | ||
| ENC002508 |  |
0.232 | D01JQJ |  |
0.222 | ||
| ENC003359 |  |
0.232 | D0Z4EI |  |
0.213 | ||
| ENC003147 |  |
0.222 | D04CSZ |  |
0.188 | ||
| ENC005379 |  |
0.220 | D0N6FH |  |
0.183 | ||
| ENC002302 |  |
0.216 | D02PCR |  |
0.176 | ||
| ENC003515 |  |
0.216 | D01GYT |  |
0.175 | ||
| ENC001986 |  |
0.210 | D0MU9L |  |
0.163 | ||
| ENC003426 |  |
0.208 | D0I1SK |  |
0.161 | ||