NPs Basic Information
|
Name |
Diaporxanthone G
|
| Molecular Formula | C17H18O7 | |
| IUPAC Name* |
(1,6a,10-trihydroxy-8-methyl-11-oxo-6,7,8,9-tetrahydrobenzo[c][1]benzoxepin-7-yl)acetate
|
|
| SMILES |
CC(=O)OC1C(C)CC(O)=C2C(=O)c3c(O)cccc3OCC21O
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|
| InChI |
InChI=1S/C17H18O7/c1-8-6-11(20)14-15(21)13-10(19)4-3-5-12(13)23-7-17(14,22)16(8)24-9(2)18/h3-5,8,16,19-20,22H,6-7H2,1-2H3/t8-,16-,17-/m0/s1
|
|
| InChIKey |
VGSBEJXPZLGSJA-SNQGTBLJSA-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: | 334.32 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.799 | Plasma Protein Binding (PPB): | 66.53% |
| Volume Distribution (VD): | 0.909 | Fu: | 39.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.235 | CYP1A2-substrate: | 0.148 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.179 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.653 |
| CYP2D6-inhibitor: | 0.244 | CYP2D6-substrate: | 0.196 |
| CYP3A4-inhibitor: | 0.36 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 7.392 | Half-life (T1/2): | 0.163 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.267 |
| Drug-inuced Liver Injury (DILI): | 0.903 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.896 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.22 |
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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 | ||
| ENC002871 |  |
0.516 | D0S0LZ |  |
0.296 | ||
| ENC002449 |  |
0.407 | D08NQZ |  |
0.296 | ||
| ENC004047 |  |
0.384 | D0H1AR |  |
0.284 | ||
| ENC005613 |  |
0.382 | D01XDL |  |
0.283 | ||
| ENC005614 |  |
0.382 | D01XWG |  |
0.282 | ||
| ENC002975 |  |
0.365 | D0J2NK |  |
0.280 | ||
| ENC005856 |  |
0.365 | D07MGA |  |
0.273 | ||
| ENC002796 |  |
0.355 | D0C9XJ |  |
0.267 | ||
| ENC004794 |  |
0.355 | D07VLY |  |
0.267 | ||
| ENC002954 |  |
0.354 | D08LTU |  |
0.267 | ||