NPs Basic Information
|
Name |
(-)-(4R)-regiolone
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CCC(O)c2cccc(O)c21
|
|
| InChI |
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1
|
|
| InChIKey |
ZXYYTDCENDYKBR-ZETCQYMHSA-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: | 178.19 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.142 |
| Human Intestinal Absorption (HIA): | 0.147 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 32.46% |
| Volume Distribution (VD): | 0.823 | Fu: | 64.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.211 | CYP1A2-substrate: | 0.502 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.286 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.617 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 8.312 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.477 |
| Rat Oral Acute Toxicity: | 0.366 | Maximum Recommended Daily Dose: | 0.29 |
| Skin Sensitization: | 0.435 | Carcinogencity: | 0.392 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.263 |
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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 | ||
 |
D07HBX |  |
0.286 | ||||
|
D0H6QU |  |
0.274 | ||||
|
D0A3ZU |  |
0.264 | ||||
|
D0R8PX |  |
0.262 | ||||
|
D00ZFP |  |
0.257 | ||||
|
D06OMW |  |
0.254 | ||||
|
D0Q5NX |  |
0.254 | ||||
|
D09OQV |  |
0.250 | ||||
|
D01WJL |  |
0.250 | ||||
|
D04QZD |  |
0.250 | ||||