NPs Basic Information
|
Name |
Botrallin
|
| Molecular Formula | C16H14O7 | |
| IUPAC Name* |
1,7-dihydroxy-3,9-dimethoxy-4a-methylbenzo[c]chromene-2,6-dione
|
|
| SMILES |
CC12C=C(C(=O)C(=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OC
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|
| InChI |
InChI=1S/C16H14O7/c1-16-6-10(22-3)13(18)14(19)12(16)8-4-7(21-2)5-9(17)11(8)15(20)23-16/h4-6,17,19H,1-3H3
|
|
| InChIKey |
WNZWXVOIYRJRSM-UHFFFAOYSA-N
|
|
| Synonyms |
Botrallin; CHEBI:141337; 1,7-dihydroxy-3,9-dimethoxy-4a-methyl-4aH-benzo[c]chromene-2,6-dione; 1,7-dihydroxy-3,9-dimethoxy-4a-methylbenzo[c][1]benzopyran-2,6-dione
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|
| CAS | NA | |
| PubChem CID | 56684113 | |
| 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: | 318.28 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.806 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.877 | MDCK Permeability: | 0.00003790 |
| Pgp-inhibitor: | 0.316 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.055 | Plasma Protein Binding (PPB): | 85.39% |
| Volume Distribution (VD): | 0.562 | Fu: | 7.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.612 | CYP2C19-substrate: | 0.521 |
| CYP2C9-inhibitor: | 0.542 | CYP2C9-substrate: | 0.585 |
| CYP2D6-inhibitor: | 0.388 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.869 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 7.162 | Half-life (T1/2): | 0.53 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.524 |
| Drug-inuced Liver Injury (DILI): | 0.703 | AMES Toxicity: | 0.114 |
| Rat Oral Acute Toxicity: | 0.686 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.184 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.909 |
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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 | ||
| ENC005309 |  |
0.611 | D06GCK |  |
0.310 | ||
| ENC003953 |  |
0.608 | D0C1SF |  |
0.283 | ||
| ENC003954 |  |
0.608 | D07MGA |  |
0.281 | ||
| ENC004824 |  |
0.608 | D0G4KG |  |
0.264 | ||
| ENC002311 |  |
0.608 | D0L1JW |  |
0.246 | ||
| ENC003115 |  |
0.531 | D09DHY |  |
0.246 | ||
| ENC004059 |  |
0.518 | D02LZB |  |
0.245 | ||
| ENC006072 |  |
0.513 | D01XWG |  |
0.241 | ||
| ENC002171 |  |
0.506 | D0N1FS |  |
0.239 | ||
| ENC006071 |  |
0.488 | D08NQZ |  |
0.237 | ||