NPs Basic Information
|
Name |
diaporchromone A
|
| Molecular Formula | C16H16O8 | |
| IUPAC Name* |
methyl3,6-dihydroxy-7-methoxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)COC(C)(O)C3
|
|
| InChI |
InChI=1S/C16H16O8/c1-16(20)5-10-8(6-23-16)12(17)11-7(15(19)22-3)4-9(21-2)13(18)14(11)24-10/h4,18,20H,5-6H2,1-3H3
|
|
| InChIKey |
DQHAOQJHLOMPFH-UHFFFAOYSA-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: | 336.3 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.81 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.237 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.162 | 20% Bioavailability (F20%): | 0.16 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.23 | Plasma Protein Binding (PPB): | 75.97% |
| Volume Distribution (VD): | 1.098 | Fu: | 17.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.575 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.653 |
| CYP2C9-inhibitor: | 0.39 | CYP2C9-substrate: | 0.269 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.166 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 8.808 | Half-life (T1/2): | 0.843 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.908 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.253 |
| Rat Oral Acute Toxicity: | 0.166 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.329 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.281 |
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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 | ||
| ENC003859 |  |
0.707 | D06GCK |  |
0.276 | ||
| ENC003858 |  |
0.565 | D0G4KG |  |
0.269 | ||
| ENC004950 |  |
0.556 | D01XWG |  |
0.254 | ||
| ENC004951 |  |
0.556 | D0C1SF |  |
0.250 | ||
| ENC003635 |  |
0.531 | D0C9XJ |  |
0.239 | ||
| ENC004956 |  |
0.524 | D07VLY |  |
0.239 | ||
| ENC004952 |  |
0.521 | D0F7CS |  |
0.235 | ||
| ENC002197 |  |
0.444 | D0J4IX |  |
0.233 | ||
| ENC002670 |  |
0.444 | D09DHY |  |
0.229 | ||
| ENC003814 |  |
0.413 | D04FBR |  |
0.226 | ||