NPs Basic Information
|
Name |
6,8-dihydroxy-3-(2S-hydroxypropyl)-7-methyl-1H-isochromen-1-one
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methylisochromen-1-one
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|
| SMILES |
CC1=C(C=C2C=C(OC(=O)C2=C1O)C[C@H](C)O)O
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|
| InChI |
InChI=1S/C13H14O5/c1-6(14)3-9-4-8-5-10(15)7(2)12(16)11(8)13(17)18-9/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1
|
|
| InChIKey |
CYNSEHMNJAFNCN-LURJTMIESA-N
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|
| Synonyms |
CHEMBL4090624; 6,8-dihydroxy-3-(2S-hydroxypropyl)-7-methyl-1H-isochromen-1-one
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|
| CAS | NA | |
| PubChem CID | 137642851 | |
| ChEMBL ID | CHEMBL4090624 |
*Note: the IUPAC Name was collected from PubChem.
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: | 250.25 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.757 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.892 | MDCK Permeability: | 0.00000808 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 91.63% |
| Volume Distribution (VD): | 0.703 | Fu: | 11.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.11 | CYP2C19-substrate: | 0.134 |
| CYP2C9-inhibitor: | 0.501 | CYP2C9-substrate: | 0.862 |
| CYP2D6-inhibitor: | 0.114 | CYP2D6-substrate: | 0.313 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 10.321 | Half-life (T1/2): | 0.768 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.583 | AMES Toxicity: | 0.081 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.382 |
| Skin Sensitization: | 0.89 | Carcinogencity: | 0.148 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.81 |
| Respiratory Toxicity: | 0.185 |
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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 | ||
| ENC005232 |  |
0.707 | D0K8KX |  |
0.271 | ||
| ENC001569 |  |
0.679 | D0FA2O |  |
0.267 | ||
| ENC004556 |  |
0.679 | D04AIT |  |
0.262 | ||
| ENC005211 |  |
0.617 | D06GCK |  |
0.258 | ||
| ENC001632 |  |
0.617 | D02UFG |  |
0.257 | ||
| ENC002813 |  |
0.608 | D0I8FI |  |
0.257 | ||
| ENC005802 |  |
0.600 | D0U3YB |  |
0.256 | ||
| ENC005162 |  |
0.597 | D02FCQ |  |
0.245 | ||
| ENC004148 |  |
0.594 | D08HUC |  |
0.240 | ||
| ENC005905 |  |
0.567 | D04PHC |  |
0.239 | ||