NPs Basic Information
|
Name |
dichlorodiaportinolide
|
| Molecular Formula | C16H14Cl2O7 | |
| IUPAC Name* |
3-[[2-(dichloromethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl]-8-hydroxy-6-methoxyisochromen-1-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc(CC3(C(Cl)Cl)CC(O)C(=O)O3)cc2c1
|
|
| InChI |
InChI=1S/C16H14Cl2O7/c1-23-8-2-7-3-9(24-14(22)12(7)10(19)4-8)5-16(15(17)18)6-11(20)13(21)25-16/h2-4,11,15,19-20H,5-6H2,1H3/t11-,16-/m0/s1
|
|
| InChIKey |
WVPCKHBOHMSILA-ZBEGNZNMSA-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: | 389.19 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.028 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.958 |
| Human Intestinal Absorption (HIA): | 0.059 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.025 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 95.15% |
| Volume Distribution (VD): | 0.839 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.204 | CYP1A2-substrate: | 0.974 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.519 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.722 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 7.871 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.554 |
| Drug-inuced Liver Injury (DILI): | 0.406 | AMES Toxicity: | 0.203 |
| Rat Oral Acute Toxicity: | 0.681 | Maximum Recommended Daily Dose: | 0.249 |
| Skin Sensitization: | 0.193 | Carcinogencity: | 0.604 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.104 |
| Respiratory Toxicity: | 0.682 |
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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 | ||
| ENC003881 |  |
1.000 | D07MGA |  |
0.252 | ||
| ENC003882 |  |
0.797 | D06GCK |  |
0.234 | ||
| ENC001634 |  |
0.584 | D04UTT |  |
0.227 | ||
| ENC001632 |  |
0.539 | D04AIT |  |
0.223 | ||
| ENC005211 |  |
0.539 | D0C1SF |  |
0.220 | ||
| ENC002072 |  |
0.519 | D0K8KX |  |
0.219 | ||
| ENC005212 |  |
0.494 | D08SKH |  |
0.213 | ||
| ENC004994 |  |
0.494 | D0DJ1B |  |
0.211 | ||
| ENC002113 |  |
0.473 | D0FA2O |  |
0.211 | ||
| ENC003464 |  |
0.440 | D0G4KG |  |
0.210 | ||