NPs Basic Information
|
Name |
6,8-Di-O-methylbipolarin
|
| Molecular Formula | C20H18O7 | |
| IUPAC Name* |
1,3-dihydroxy-6,8-dimethoxy-2-(oxolan-2-yl)anthracene-9,10-dione
|
|
| SMILES |
COc1cc(OC)c2c(c1)C(=O)c1cc(O)c(C3CCCO3)c(O)c1C2=O
|
|
| InChI |
InChI=1S/C20H18O7/c1-25-9-6-10-15(14(7-9)26-2)19(23)16-11(18(10)22)8-12(21)17(20(16)24)13-4-3-5-27-13/h6-8,13,21,24H,3-5H2,1-2H3/t13-/m0/s1
|
|
| InChIKey |
DYLGONPGIPBLPT-ZDUSSCGKSA-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: | 370.36 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.376 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.096 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 93.73% |
| Volume Distribution (VD): | 0.573 | Fu: | 15.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.912 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.558 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.237 | CYP2D6-substrate: | 0.68 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 6.658 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.285 |
| Drug-inuced Liver Injury (DILI): | 0.772 | AMES Toxicity: | 0.629 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.686 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.345 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.883 |
| Respiratory Toxicity: | 0.532 |
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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 | ||
| ENC002273 |  |
0.677 | D01XWG |  |
0.338 | ||
| ENC002439 |  |
0.612 | D0T8EH |  |
0.333 | ||
| ENC004539 |  |
0.611 | D0C9XJ |  |
0.331 | ||
| ENC002107 |  |
0.558 | D07VLY |  |
0.331 | ||
| ENC002434 |  |
0.557 | D06GCK |  |
0.321 | ||
| ENC000864 |  |
0.552 | D07MGA |  |
0.308 | ||
| ENC003228 |  |
0.542 | D0N1FS |  |
0.298 | ||
| ENC000966 |  |
0.540 | D0T5XN |  |
0.287 | ||
| ENC005543 |  |
0.525 | D01XDL |  |
0.281 | ||
| ENC005490 |  |
0.522 | D0C1SF |  |
0.273 | ||