NPs Basic Information
|
Name |
Desmethyldichlorodiaportinol
|
| Molecular Formula | C12H10Cl2O6 | |
| IUPAC Name* |
3-[(1R,2S)-3,3-dichloro-1,2-dihydroxypropyl]-6,8-dihydroxyisochromen-1-one
|
|
| SMILES |
C1=C2C=C(OC(=O)C2=C(C=C1O)O)[C@@H]([C@@H](C(Cl)Cl)O)O
|
|
| InChI |
InChI=1S/C12H10Cl2O6/c13-11(14)10(18)9(17)7-2-4-1-5(15)3-6(16)8(4)12(19)20-7/h1-3,9-11,15-18H/t9-,10-/m0/s1
|
|
| InChIKey |
PJUHUHPNOWRPNZ-UWVGGRQHSA-N
|
|
| Synonyms |
Desmethyldichlorodiaportinol
|
|
| CAS | NA | |
| PubChem CID | 139590573 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 321.11 | ALogp: | 1.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.643 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.251 | MDCK Permeability: | 0.00070165 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.949 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.064 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 88.42% |
| Volume Distribution (VD): | 0.787 | Fu: | 11.85% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.417 | CYP1A2-substrate: | 0.745 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.234 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.904 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.089 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.806 | Half-life (T1/2): | 0.831 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.148 |
| Drug-inuced Liver Injury (DILI): | 0.167 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.253 |
| Skin Sensitization: | 0.279 | Carcinogencity: | 0.19 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.09 |
| Respiratory Toxicity: | 0.745 |
——————————————————————————————————————————
*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 | ||
| ENC004994 |  |
0.758 | D04AIT |  |
0.337 | ||
| ENC005212 |  |
0.758 | D0K8KX |  |
0.329 | ||
| ENC005110 |  |
0.741 | D07MGA |  |
0.267 | ||
| ENC002509 |  |
0.651 | D07EXH |  |
0.262 | ||
| ENC004438 |  |
0.551 | D0I3RO |  |
0.260 | ||
| ENC005299 |  |
0.551 | D02UFG |  |
0.257 | ||
| ENC005394 |  |
0.551 | D04XEG |  |
0.239 | ||
| ENC001569 |  |
0.547 | D03MGL |  |
0.235 | ||
| ENC004556 |  |
0.547 | D0M8RC |  |
0.234 | ||
| ENC005370 |  |
0.542 | D08HUC |  |
0.225 | ||