NPs Basic Information
|
Name |
Delitzchianone A
|
| Molecular Formula | C22H28O7 | |
| IUPAC Name* |
3-heptyl-3,9-dihydroxy-7,8-dimethoxy-1,4-dihydrobenzo[g]isochromene-5,10-dione
|
|
| SMILES |
CCCCCCCC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O)O
|
|
| InChI |
InChI=1S/C22H28O7/c1-4-5-6-7-8-9-22(26)11-14-15(12-29-22)19(24)17-13(18(14)23)10-16(27-2)21(28-3)20(17)25/h10,25-26H,4-9,11-12H2,1-3H3
|
|
| InChIKey |
PWYCHAUTZXWZHW-UHFFFAOYSA-N
|
|
| Synonyms |
Delitzchianone A
|
|
| CAS | NA | |
| PubChem CID | 53254544 | |
| 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: | 404.5 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.624 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.063 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.09 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 97.10% |
| Volume Distribution (VD): | 0.66 | Fu: | 5.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.899 | CYP1A2-substrate: | 0.716 |
| CYP2C19-inhibitor: | 0.26 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.551 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.7 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.252 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 4.398 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.168 | AMES Toxicity: | 0.553 |
| Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.478 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.272 |
| Respiratory Toxicity: | 0.685 |
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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 | ||
| ENC002753 |  |
0.554 | D0MM8N |  |
0.304 | ||
| ENC001504 |  |
0.489 | D06GCK |  |
0.263 | ||
| ENC004459 |  |
0.464 | D07IPB |  |
0.260 | ||
| ENC006067 |  |
0.450 | D01XWG |  |
0.253 | ||
| ENC003044 |  |
0.444 | D0L7AS |  |
0.252 | ||
| ENC000880 |  |
0.442 | D0C1SF |  |
0.250 | ||
| ENC006066 |  |
0.400 | D02LZB |  |
0.250 | ||
| ENC003511 |  |
0.369 | D09DHY |  |
0.250 | ||
| ENC005490 |  |
0.365 | D07VLY |  |
0.248 | ||
| ENC005150 |  |
0.365 | D0C9XJ |  |
0.248 | ||