NPs Basic Information
|
Name |
4,6-Dihydroxy-3,9-dehydromellein
|
| Molecular Formula | C10H8O5 | |
| IUPAC Name* |
4,6,8-trihydroxy-3-methylidene-4H-isochromen-1-one
|
|
| SMILES |
C=C1C(C2=C(C(=CC(=C2)O)O)C(=O)O1)O
|
|
| InChI |
InChI=1S/C10H8O5/c1-4-9(13)6-2-5(11)3-7(12)8(6)10(14)15-4/h2-3,9,11-13H,1H2
|
|
| InChIKey |
CDIRPHSIKVTLRY-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-Dihydroxy-3,9-dehydromellein
|
|
| CAS | NA | |
| PubChem CID | 101805479 | |
| 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: | 208.17 | ALogp: | 1.0 |
| 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: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.928 | MDCK Permeability: | 0.00000981 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.892 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.064 |
| 30% Bioavailability (F30%): | 0.862 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 92.00% |
| Volume Distribution (VD): | 0.581 | Fu: | 11.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.923 | CYP1A2-substrate: | 0.775 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.274 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.372 | CYP2D6-substrate: | 0.305 |
| CYP3A4-inhibitor: | 0.098 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 11.051 | Half-life (T1/2): | 0.893 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.952 | AMES Toxicity: | 0.191 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.48 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.604 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
| ENC005345 |  |
0.649 | D07MGA |  |
0.329 | ||
| ENC004562 |  |
0.538 | D04AIT |  |
0.289 | ||
| ENC004561 |  |
0.538 | D0K8KX |  |
0.282 | ||
| ENC003360 |  |
0.500 | D07EXH |  |
0.280 | ||
| ENC003000 |  |
0.500 | D0AZ8C |  |
0.232 | ||
| ENC003216 |  |
0.481 | D07AHW |  |
0.224 | ||
| ENC002936 |  |
0.481 | D0R6BI |  |
0.222 | ||
| ENC006107 |  |
0.481 | D06TJJ |  |
0.217 | ||
| ENC005853 |  |
0.481 | D08QJS |  |
0.213 | ||
| ENC004397 |  |
0.444 | D02UFG |  |
0.212 | ||