NPs Basic Information
|
Name |
(5R,7S)-5,7-dihydroxy-2-methyl-5,6,7,8-tetrahydro-4H-chromen-4-one
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
(5R,7S)-5,7-dihydroxy-2-methyl-5,6,7,8-tetrahydrochromen-4-one
|
|
| SMILES |
CC1=CC(=O)C2=C(O1)C[C@H](C[C@H]2O)O
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|
| InChI |
InChI=1S/C10H12O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2,6,8,11,13H,3-4H2,1H3/t6-,8+/m0/s1
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|
| InChIKey |
JYCAXQLMDSUDRY-POYBYMJQSA-N
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|
| Synonyms |
(5R,7S)-5,7-dihydroxy-2-methyl-5,6,7,8-tetrahydro-4H-chromen-4-one
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|
| CAS | NA | |
| PubChem CID | 156582518 | |
| 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: | -0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.64 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.908 | MDCK Permeability: | 0.00013156 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.95 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 40.45% |
| Volume Distribution (VD): | 0.942 | Fu: | 58.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.66 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.818 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.507 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 4.714 | Half-life (T1/2): | 0.592 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.733 |
| Drug-inuced Liver Injury (DILI): | 0.626 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.356 | Maximum Recommended Daily Dose: | 0.987 |
| Skin Sensitization: | 0.272 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.191 |
| Respiratory Toxicity: | 0.707 |
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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 | ||
| ENC004402 |  |
0.673 | D0CL9S |  |
0.235 | ||
| ENC004404 |  |
0.673 | D0G4KG |  |
0.213 | ||
| ENC005327 |  |
0.338 | D03KXY |  |
0.203 | ||
| ENC001755 |  |
0.324 | D0R2KF |  |
0.203 | ||
| ENC004982 |  |
0.323 | D0TS1Z |  |
0.200 | ||
| ENC005552 |  |
0.320 | D09PZO |  |
0.200 | ||
| ENC002706 |  |
0.314 | D0FA2O |  |
0.197 | ||
| ENC006049 |  |
0.310 | D07GRH |  |
0.194 | ||
| ENC006048 |  |
0.310 | D0K7LU |  |
0.192 | ||
| ENC005125 |  |
0.306 | D02NSF |  |
0.190 | ||