NPs Basic Information
|
Name |
4,5-dihydroxymellein
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
3-methyl-1-methylidene-3,4-dihydroisochromene-4,5,8-triol
|
|
| SMILES |
C=C1OC(C)C(O)c2c(O)ccc(O)c21
|
|
| InChI |
InChI=1S/C11H12O4/c1-5-9-7(12)3-4-8(13)10(9)11(14)6(2)15-5/h3-4,6,11-14H,1H2,2H3/t6-,11?/m1/s1
|
|
| InChIKey |
FURSVYPFXMAJGD-TZRNXQDGSA-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: | 208.21 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.065 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 83.21% |
| Volume Distribution (VD): | 0.987 | Fu: | 21.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.674 | CYP1A2-substrate: | 0.831 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.187 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.454 | CYP2D6-substrate: | 0.425 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 7.306 | Half-life (T1/2): | 0.645 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.586 | AMES Toxicity: | 0.559 |
| Rat Oral Acute Toxicity: | 0.508 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.359 | Carcinogencity: | 0.474 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.608 |
| Respiratory Toxicity: | 0.283 |
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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 | ||
| ENC005535 |  |
0.739 | D04PHC |  |
0.271 | ||
| ENC005023 |  |
0.560 | D07MOX |  |
0.263 | ||
| ENC005568 |  |
0.538 | D07MGA |  |
0.263 | ||
| ENC005567 |  |
0.538 | D0BA6T |  |
0.254 | ||
| ENC003225 |  |
0.538 | D0T7OW |  |
0.250 | ||
| ENC004880 |  |
0.538 | D0V9EN |  |
0.250 | ||
| ENC004881 |  |
0.538 | D0I8FI |  |
0.250 | ||
| ENC003237 |  |
0.467 | D0H6QU |  |
0.244 | ||
| ENC001992 |  |
0.444 | D0P7JZ |  |
0.242 | ||
| ENC003003 |  |
0.444 | D08HVR |  |
0.242 | ||