NPs Basic Information
|
Name |
(3R)-(7,8-dihydroxy1-oxoisochroman-3-yl) propanoic acid
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
3-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoicacid
|
|
| SMILES |
O=C(O)CCC1Cc2ccc(O)c(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C12H12O6/c13-8-3-1-6-5-7(2-4-9(14)15)18-12(17)10(6)11(8)16/h1,3,7,13,16H,2,4-5H2,(H,14,15)/t7-/m1/s1
|
|
| InChIKey |
SZFCHNVMXFEWGQ-SSDOTTSWSA-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: | 252.22 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.639 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.871 | 20% Bioavailability (F20%): | 0.835 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.133 | Plasma Protein Binding (PPB): | 94.52% |
| Volume Distribution (VD): | 0.209 | Fu: | 3.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.173 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.049 |
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ADMET: Excretion
| Clearance (CL): | 13.934 | Half-life (T1/2): | 0.928 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.847 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.228 |
| Skin Sensitization: | 0.24 | Carcinogencity: | 0.413 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.203 |
| 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 | ||
| ENC004980 |  |
0.741 | D0H6QU |  |
0.309 | ||
| ENC002572 |  |
0.523 | D08HVR |  |
0.284 | ||
| ENC004979 |  |
0.523 | D0BA6T |  |
0.275 | ||
| ENC003320 |  |
0.475 | D0V9EN |  |
0.273 | ||
| ENC002573 |  |
0.456 | D07MGA |  |
0.264 | ||
| ENC004829 |  |
0.452 | D0P7JZ |  |
0.264 | ||
| ENC003945 |  |
0.452 | D02NSF |  |
0.261 | ||
| ENC005940 |  |
0.438 | D0A6KR |  |
0.260 | ||
| ENC004808 |  |
0.438 | D0C4YC |  |
0.258 | ||
| ENC005091 |  |
0.431 | D0X3FX |  |
0.258 | ||