NPs Basic Information
|
Name |
(+)-(3R,4S)-4,5-Dihydroxymellein
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1OC(=O)c2c(O)ccc(O)c2C1O
|
|
| InChI |
InChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3/t4-,9-/m1/s1
|
|
| InChIKey |
UKOUEEGEHXWHHO-ALFREKQPSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 210.19 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.441 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.084 | MDCK Permeability: | 0.00000838 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.429 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.405 | Plasma Protein Binding (PPB): | 77.49% |
| Volume Distribution (VD): | 0.813 | Fu: | 30.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.719 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.15 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.803 |
| CYP2D6-inhibitor: | 0.27 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 11.32 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.703 | AMES Toxicity: | 0.249 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.141 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.785 |
| Respiratory Toxicity: | 0.156 |
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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 | ||
| ENC003225 |  |
0.739 | D07MGA |  |
0.295 | ||
| ENC005568 |  |
0.739 | D0BA6T |  |
0.274 | ||
| ENC005567 |  |
0.739 | D04PHC |  |
0.271 | ||
| ENC004881 |  |
0.739 | D0V9EN |  |
0.271 | ||
| ENC004880 |  |
0.739 | D0R9WP |  |
0.265 | ||
| ENC005026 |  |
0.739 | D07MOX |  |
0.263 | ||
| ENC003237 |  |
0.630 | D08HVR |  |
0.262 | ||
| ENC001992 |  |
0.592 | D0P7JZ |  |
0.262 | ||
| ENC005565 |  |
0.592 | D02NSF |  |
0.259 | ||
| ENC005566 |  |
0.592 | D04AIT |  |
0.256 | ||