NPs Basic Information
|
Name |
(2S,3S,4R)-2-methylchroman-3,4,5-triol
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
(2S,3S,4R)-2-methyl-3,4-dihydro-2H-chromene-3,4,5-triol
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|
| SMILES |
C[C@H]1[C@H]([C@@H](C2=C(C=CC=C2O1)O)O)O
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|
| InChI |
InChI=1S/C10H12O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9-13H,1H3/t5-,9+,10+/m0/s1
|
|
| InChIKey |
BRKZRNZFWQTUBZ-MPWNKIQUSA-N
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|
| Synonyms |
(2S,3S,4R)-2-methylchroman-3,4,5-triol
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|
| CAS | NA | |
| PubChem CID | 156581776 | |
| 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: | 196.2 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.578 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.039 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.943 | Plasma Protein Binding (PPB): | 69.08% |
| Volume Distribution (VD): | 1.295 | Fu: | 30.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.185 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.453 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 8.752 | Half-life (T1/2): | 0.73 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.298 | AMES Toxicity: | 0.35 |
| Rat Oral Acute Toxicity: | 0.471 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.383 | Carcinogencity: | 0.423 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.861 |
| Respiratory Toxicity: | 0.232 |
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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 | ||
| ENC004795 |  |
0.574 | D07HBX |  |
0.250 | ||
| ENC003459 |  |
0.574 | D0WE3O |  |
0.241 | ||
| ENC002796 |  |
0.551 | D06BQU |  |
0.240 | ||
| ENC002689 |  |
0.481 | D03KXY |  |
0.239 | ||
| ENC005240 |  |
0.481 | D04PHC |  |
0.237 | ||
| ENC004399 |  |
0.462 | D0S0LZ |  |
0.232 | ||
| ENC003003 |  |
0.462 | D04EYC |  |
0.228 | ||
| ENC004400 |  |
0.462 | D07MOX |  |
0.228 | ||
| ENC005233 |  |
0.462 | D0Z1FX |  |
0.228 | ||
| ENC005234 |  |
0.462 | D05SHK |  |
0.225 | ||