NPs Basic Information
|
Name |
7-hydroxy-1-isochromanone
|
| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
3,4-dihydro-1H-isochromene-1,7-diol
|
|
| SMILES |
Oc1ccc2c(c1)C(O)OCC2
|
|
| InChI |
InChI=1S/C9H10O3/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-2,5,9-11H,3-4H2
|
|
| InChIKey |
SEGVXNGZSYAYIT-UHFFFAOYSA-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: | 166.18 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.436 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.137 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.237 | Plasma Protein Binding (PPB): | 32.84% |
| Volume Distribution (VD): | 3.465 | Fu: | 65.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.134 | CYP1A2-substrate: | 0.658 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.732 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.795 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.695 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 5.368 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.729 |
| Rat Oral Acute Toxicity: | 0.286 | Maximum Recommended Daily Dose: | 0.743 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.572 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.158 |
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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 | ||
| ENC006141 |  |
0.458 | D08QMX |  |
0.319 | ||
| ENC006140 |  |
0.385 | D01JMC |  |
0.315 | ||
| ENC001086 |  |
0.351 | D0Z1FX |  |
0.310 | ||
| ENC001368 |  |
0.327 | D03XES |  |
0.297 | ||
| ENC000696 |  |
0.326 | D0P6VV |  |
0.288 | ||
| ENC000985 |  |
0.326 | D00ZFP |  |
0.282 | ||
| ENC002649 |  |
0.321 | D06NXY |  |
0.280 | ||
| ENC005241 |  |
0.321 | D03DXN |  |
0.278 | ||
| ENC002252 |  |
0.321 | D03UOT |  |
0.273 | ||
| ENC005395 |  |
0.321 | D0T3HY |  |
0.271 | ||