NPs Basic Information
|
Name |
(-)-5-carboxylmellein
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylicacid
|
|
| SMILES |
CC1Cc2c(C(=O)O)ccc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C11H10O5/c1-5-4-7-6(10(13)14)2-3-8(12)9(7)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m1/s1
|
|
| InChIKey |
QRLBIKRXEQOMSF-RXMQYKEDSA-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: | 222.2 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.706 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.36 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.283 | Plasma Protein Binding (PPB): | 87.50% |
| Volume Distribution (VD): | 0.273 | Fu: | 9.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.096 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.089 | CYP2C9-substrate: | 0.2 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.066 |
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ADMET: Excretion
| Clearance (CL): | 4.852 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.254 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.184 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.634 |
| Respiratory Toxicity: | 0.507 |
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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 | ||
| ENC005940 |  |
1.000 | D01WJL |  |
0.358 | ||
| ENC005941 |  |
0.745 | D0C4YC |  |
0.358 | ||
| ENC005939 |  |
0.688 | D07HBX |  |
0.321 | ||
| ENC002309 |  |
0.653 | D08LFZ |  |
0.296 | ||
| ENC002310 |  |
0.647 | D07JGT |  |
0.290 | ||
| ENC003979 |  |
0.571 | D00KRE |  |
0.272 | ||
| ENC000584 |  |
0.519 | D07MGA |  |
0.268 | ||
| ENC002082 |  |
0.519 | D02NSF |  |
0.265 | ||
| ENC003116 |  |
0.519 | D0Y0JH |  |
0.263 | ||
| ENC000856 |  |
0.519 | D0BA6T |  |
0.262 | ||