NPs Basic Information
|
Name |
bialternacin G
|
| Molecular Formula | C29H22O12 | |
| IUPAC Name* |
2-[3,4-dihydroxy-6-methyl-2-(2,3,7-trihydroxy-9-methoxy-6-oxobenzo[c]chromen-1-yl)phenyl]-6-hydroxy-4-methoxybenzoicacid
|
|
| SMILES |
COc1cc(O)c(C(=O)O)c(-c2c(C)cc(O)c(O)c2-c2c(O)c(O)cc3oc(=O)c4c(O)cc(OC)cc4c23)c1
|
|
| InChI |
InChI=1S/C29H22O12/c1-10-4-17(32)26(34)24(20(10)13-5-11(39-2)7-15(30)21(13)28(36)37)25-23-14-6-12(40-3)8-16(31)22(14)29(38)41-19(23)9-18(33)27(25)35/h4-9,30-35H,1-3H3,(H,36,37)
|
|
| InChIKey |
FGICKNOPWBPRDD-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: | 562.48 | ALogp: | 4.5 |
| HBD: | 7 | HBA: | 11 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 207.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 41 | QED Weighted: | 0.086 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.626 | MDCK Permeability: | 0.00000570 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.646 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 81.06% |
| Volume Distribution (VD): | 0.593 | Fu: | 34.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.818 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.39 | CYP2C9-substrate: | 0.039 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.078 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.008 |
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ADMET: Excretion
| Clearance (CL): | 1.365 | Half-life (T1/2): | 0.792 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.997 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.946 |
| Skin Sensitization: | 0.882 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.132 |
| Respiratory Toxicity: | 0.183 |
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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 | ||
| ENC005425 |  |
0.702 | D0K8KX |  |
0.305 | ||
| ENC002867 |  |
0.700 | D06GCK |  |
0.295 | ||
| ENC005427 |  |
0.623 | D04AIT |  |
0.290 | ||
| ENC005426 |  |
0.609 | D0FX2Q |  |
0.239 | ||
| ENC004390 |  |
0.580 | D0B0AX |  |
0.232 | ||
| ENC005424 |  |
0.549 | D0AZ8C |  |
0.229 | ||
| ENC005645 |  |
0.471 | D07MGA |  |
0.229 | ||
| ENC003430 |  |
0.470 | D06NSS |  |
0.226 | ||
| ENC004845 |  |
0.470 | D01XWG |  |
0.223 | ||
| ENC005423 |  |
0.445 | D0C9XJ |  |
0.219 | ||