NPs Basic Information
|
Name |
monomethylsulochri
|
| Molecular Formula | C17H16O7 | |
| IUPAC Name* |
5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoicacid
|
|
| SMILES |
COc1cc(C)cc(O)c1C(=O)c1c(OC)cc(O)cc1C(=O)O
|
|
| InChI |
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(5-8)23-2)16(20)14-10(17(21)22)6-9(18)7-13(14)24-3/h4-7,18-19H,1-3H3,(H,21,22)
|
|
| InChIKey |
WAVNWOVGGNONJD-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 332.31 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.236 | MDCK Permeability: | 0.00000642 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.197 | 20% Bioavailability (F20%): | 0.143 |
| 30% Bioavailability (F30%): | 0.799 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 93.67% |
| Volume Distribution (VD): | 0.522 | Fu: | 5.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.421 | CYP1A2-substrate: | 0.874 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.333 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.182 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 8.742 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.28 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.663 |
| Respiratory Toxicity: | 0.69 |
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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 | ||
 |
D06GCK |  |
0.343 | ||||
|
D0E6OC |  |
0.337 | ||||
|
D07MGA |  |
0.316 | ||||
|
D00WVW |  |
0.298 | ||||
|
D00KRE |  |
0.292 | ||||
|
D06TQZ |  |
0.276 | ||||
|
D0QD1G |  |
0.276 | ||||
|
D09DHY |  |
0.274 | ||||
|
D0W7JZ |  |
0.270 | ||||
|
D0Y7PG |  |
0.269 | ||||