NPs Basic Information
|
Name |
Chloroisosulochrin
|
| Molecular Formula | C17H15ClO7 | |
| IUPAC Name* |
methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
|
|
| SMILES |
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)O
|
|
| InChI |
InChI=1S/C17H15ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,19-20,22H,1-3H3
|
|
| InChIKey |
OBRJGCZFPGAOSK-UHFFFAOYSA-N
|
|
| Synonyms |
Chloroisosulochrin; methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
|
|
| CAS | NA | |
| PubChem CID | 11100659 | |
| ChEMBL ID | NA |
*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: | 366.7 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.559 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.025 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.104 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.089 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 100.78% |
| Volume Distribution (VD): | 0.313 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.552 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.818 | CYP2C9-substrate: | 0.703 |
| CYP2D6-inhibitor: | 0.438 | CYP2D6-substrate: | 0.239 |
| CYP3A4-inhibitor: | 0.387 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 11.076 | Half-life (T1/2): | 0.532 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.503 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.868 |
| Skin Sensitization: | 0.282 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.213 |
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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 | ||
| ENC000936 |  |
0.757 | D06GCK |  |
0.311 | ||
| ENC002375 |  |
0.711 | D07MGA |  |
0.296 | ||
| ENC005979 |  |
0.684 | D0WN0U |  |
0.279 | ||
| ENC004806 |  |
0.642 | D00WVW |  |
0.271 | ||
| ENC001395 |  |
0.614 | D0Y7PG |  |
0.263 | ||
| ENC002470 |  |
0.608 | D0QD1G |  |
0.261 | ||
| ENC005977 |  |
0.605 | D0C1SF |  |
0.260 | ||
| ENC005978 |  |
0.602 | D0R0FO |  |
0.250 | ||
| ENC002468 |  |
0.602 | D00KRE |  |
0.248 | ||
| ENC005344 |  |
0.556 | D0K8KX |  |
0.248 | ||