NPs Basic Information
|
Name |
Delitzchianone B
|
| Molecular Formula | C21H26O7 | |
| IUPAC Name* |
3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione
|
|
| SMILES |
CCCCCCCC1(CC2=C(CO1)C(=C3C(=C2O)C=C(C(=O)C3=O)OC)O)O
|
|
| InChI |
InChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3
|
|
| InChIKey |
HKVXJIPTDPLMRH-UHFFFAOYSA-N
|
|
| Synonyms |
Delitzchianone B
|
|
| CAS | NA | |
| PubChem CID | 53254545 | |
| 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: | 390.4 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.369 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.188 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.365 | 20% Bioavailability (F20%): | 0.172 |
| 30% Bioavailability (F30%): | 0.205 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 97.78% |
| Volume Distribution (VD): | 0.564 | Fu: | 4.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.914 | CYP1A2-substrate: | 0.385 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.552 | CYP2C9-substrate: | 0.754 |
| CYP2D6-inhibitor: | 0.703 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.168 | CYP3A4-substrate: | 0.085 |
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ADMET: Excretion
| Clearance (CL): | 5.319 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.37 | AMES Toxicity: | 0.543 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.151 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.637 |
| Respiratory Toxicity: | 0.693 |
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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 | ||
| ENC002752 |  |
0.554 | D0MM8N |  |
0.265 | ||
| ENC000709 |  |
0.511 | D07IPB |  |
0.265 | ||
| ENC005095 |  |
0.463 | D0C9XJ |  |
0.262 | ||
| ENC006087 |  |
0.463 | D07VLY |  |
0.262 | ||
| ENC002308 |  |
0.432 | D01XWG |  |
0.259 | ||
| ENC005119 |  |
0.411 | D01XDL |  |
0.250 | ||
| ENC002036 |  |
0.394 | D0L7AS |  |
0.238 | ||
| ENC000925 |  |
0.381 | D0T5XN |  |
0.236 | ||
| ENC005208 |  |
0.360 | D0T8EH |  |
0.232 | ||
| ENC002053 |  |
0.350 | D0WY9N |  |
0.231 | ||