NPs Basic Information
|
Name |
(3R)-6,8-dihydroxy-3-[[(2R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
(3R)-6,8-dihydroxy-3-[[(2R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
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|
| SMILES |
C[C@H]1C(CC[C@@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O
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|
| InChI |
InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11+,12+,13?/m0/s1
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|
| InChIKey |
IEOXNDOOKTVJRQ-XRUQCVFWSA-N
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|
| Synonyms |
5'-Hydroxyasperentin; 38747-39-6
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|
| CAS | NA | |
| PubChem CID | 90471937 | |
| 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: | 308.33 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.179 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.135 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.81 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.313 | Plasma Protein Binding (PPB): | 77.05% |
| Volume Distribution (VD): | 1.465 | Fu: | 14.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.134 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.235 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.237 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 14.829 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.678 |
| Drug-inuced Liver Injury (DILI): | 0.836 | AMES Toxicity: | 0.363 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.984 |
| Skin Sensitization: | 0.804 | Carcinogencity: | 0.917 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.607 |
| Respiratory Toxicity: | 0.699 |
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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 | ||
| ENC002956 |  |
1.000 | D07MGA |  |
0.298 | ||
| ENC002947 |  |
0.739 | D0Z1FX |  |
0.263 | ||
| ENC002270 |  |
0.739 | D0AZ8C |  |
0.252 | ||
| ENC003280 |  |
0.739 | D01KQA |  |
0.250 | ||
| ENC003297 |  |
0.718 | D03YVO |  |
0.250 | ||
| ENC002946 |  |
0.577 | D04JHN |  |
0.247 | ||
| ENC005476 |  |
0.577 | D0PG8O |  |
0.245 | ||
| ENC005477 |  |
0.551 | D03DXN |  |
0.243 | ||
| ENC003244 |  |
0.526 | D08QMX |  |
0.242 | ||
| ENC005249 |  |
0.523 | D00ZFP |  |
0.242 | ||