NPs Basic Information
|
Name |
Reticulol [6‐demethylkigelin]
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
COc1c(O)cc2c(c1O)C(=O)OC(C)C2
|
|
| InChI |
InChI=1S/C11H12O5/c1-5-3-6-4-7(12)10(15-2)9(13)8(6)11(14)16-5/h4-5,12-13H,3H2,1-2H3/t5-/m1/s1
|
|
| InChIKey |
VFUAFLPXAQFTLG-RXMQYKEDSA-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: | 224.21 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.139 | Plasma Protein Binding (PPB): | 93.71% |
| Volume Distribution (VD): | 0.594 | Fu: | 5.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.825 | CYP1A2-substrate: | 0.759 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.277 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.813 |
| CYP2D6-inhibitor: | 0.506 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.306 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 14.136 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.852 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.137 |
| Skin Sensitization: | 0.346 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.89 |
| Respiratory Toxicity: | 0.352 |
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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 | ||
| ENC003935 |  |
0.720 | D07MGA |  |
0.316 | ||
| ENC005703 |  |
0.694 | D06GCK |  |
0.302 | ||
| ENC000757 |  |
0.615 | D0L1JW |  |
0.255 | ||
| ENC005249 |  |
0.588 | D0J4IX |  |
0.250 | ||
| ENC000960 |  |
0.588 | D04TDQ |  |
0.243 | ||
| ENC005248 |  |
0.588 | D0C1SF |  |
0.241 | ||
| ENC002387 |  |
0.585 | D07MEH |  |
0.241 | ||
| ENC003934 |  |
0.536 | D08SKH |  |
0.236 | ||
| ENC004925 |  |
0.528 | D0H6QU |  |
0.235 | ||
| ENC002045 |  |
0.509 | D0G4KG |  |
0.231 | ||