NPs Basic Information
|
Name |
(R)-5-methoxycarbonyl mullein
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
methyl8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
|
|
| SMILES |
COC(=O)c1ccc(O)c2c1CC(C)OC2=O
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|
| InChI |
InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1
|
|
| InChIKey |
DNZSCKMZMWYBGM-ZCFIWIBFSA-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: | 236.22 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.752 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.8 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.506 | Plasma Protein Binding (PPB): | 89.92% |
| Volume Distribution (VD): | 0.712 | Fu: | 7.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.787 |
| CYP2C19-inhibitor: | 0.395 | CYP2C19-substrate: | 0.21 |
| CYP2C9-inhibitor: | 0.451 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.452 | CYP2D6-substrate: | 0.481 |
| CYP3A4-inhibitor: | 0.399 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 13.45 | Half-life (T1/2): | 0.709 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.744 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.151 |
| Skin Sensitization: | 0.529 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.735 |
| Respiratory Toxicity: | 0.182 |
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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 |  |
0.745 | D07MGA |  |
0.274 | ||
| ENC004808 |  |
0.745 | D0U0OT |  |
0.265 | ||
| ENC002309 |  |
0.647 | D01WJL |  |
0.250 | ||
| ENC003237 |  |
0.621 | D0C4YC |  |
0.250 | ||
| ENC005939 |  |
0.615 | D0U7GP |  |
0.247 | ||
| ENC002310 |  |
0.582 | D01JGV |  |
0.247 | ||
| ENC001305 |  |
0.500 | D04JHN |  |
0.247 | ||
| ENC002082 |  |
0.491 | D0S2BT |  |
0.246 | ||
| ENC000584 |  |
0.491 | D07JGT |  |
0.243 | ||
| ENC000856 |  |
0.491 | D08LTU |  |
0.243 | ||