NPs Basic Information
|
Name |
(R)-3-(8-hydroxy-7-methoxy-1-oxoisochroman-3-yl)-propanoic acid
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
3-(8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoicacid
|
|
| SMILES |
COc1ccc2c(c1O)C(=O)OC(CCC(=O)O)C2
|
|
| InChI |
InChI=1S/C13H14O6/c1-18-9-4-2-7-6-8(3-5-10(14)15)19-13(17)11(7)12(9)16/h2,4,8,16H,3,5-6H2,1H3,(H,14,15)/t8-/m1/s1
|
|
| InChIKey |
QGTCWNLOZPVXIG-MRVPVSSYSA-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: | 266.25 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.808 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.417 | MDCK Permeability: | 0.00004480 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.171 | Plasma Protein Binding (PPB): | 93.29% |
| Volume Distribution (VD): | 0.183 | Fu: | 4.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.252 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.262 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.076 |
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ADMET: Excretion
| Clearance (CL): | 10.466 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.21 |
| Drug-inuced Liver Injury (DILI): | 0.843 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.549 |
| Skin Sensitization: | 0.108 | Carcinogencity: | 0.542 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.163 |
| Respiratory Toxicity: | 0.081 |
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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 | ||
| ENC005781 |  |
0.741 | D07MGA |  |
0.314 | ||
| ENC004979 |  |
0.545 | D03SKD |  |
0.286 | ||
| ENC002572 |  |
0.500 | D0X5KF |  |
0.278 | ||
| ENC002573 |  |
0.437 | D0E9CD |  |
0.262 | ||
| ENC005091 |  |
0.412 | D06TNL |  |
0.259 | ||
| ENC003945 |  |
0.409 | D0T6RC |  |
0.250 | ||
| ENC004829 |  |
0.409 | D03DIG |  |
0.250 | ||
| ENC003393 |  |
0.400 | D02XJY |  |
0.247 | ||
| ENC001451 |  |
0.400 | D0L1JW |  |
0.245 | ||
| ENC005578 |  |
0.400 | D0R9VR |  |
0.244 | ||