NPs Basic Information
|
Name |
(3R,4S)-3,6,8-trihydroxy-3-(hydroxymethyl)-4,5-dimethyl-4H-isochromen-1-one
|
| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
(3R,4S)-3,6,8-trihydroxy-3-(hydroxymethyl)-4,5-dimethyl-4H-isochromen-1-one
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|
| SMILES |
C[C@H]1C2=C(C(=CC(=C2C(=O)O[C@]1(CO)O)O)O)C
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|
| InChI |
InChI=1S/C12H14O6/c1-5-7(14)3-8(15)10-9(5)6(2)12(17,4-13)18-11(10)16/h3,6,13-15,17H,4H2,1-2H3/t6-,12-/m0/s1
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|
| InChIKey |
AEEFUJJCLNUIMG-QTTZVWFDSA-N
|
|
| Synonyms |
CHEMBL4166106; Q57981745
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|
| CAS | NA | |
| PubChem CID | 139033627 | |
| ChEMBL ID | CHEMBL4166106 |
*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: | 254.24 | ALogp: | 1.0 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.243 | MDCK Permeability: | 0.00000439 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.552 |
| Human Intestinal Absorption (HIA): | 0.675 | 20% Bioavailability (F20%): | 0.5 |
| 30% Bioavailability (F30%): | 0.213 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.188 | Plasma Protein Binding (PPB): | 90.46% |
| Volume Distribution (VD): | 0.879 | Fu: | 8.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.576 | CYP1A2-substrate: | 0.245 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.494 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 11.627 | Half-life (T1/2): | 0.736 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.824 | AMES Toxicity: | 0.464 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.241 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.764 |
| Respiratory Toxicity: | 0.154 |
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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 | ||
| ENC003584 |  |
0.459 | D07AHW |  |
0.258 | ||
| ENC003148 |  |
0.453 | D07MGA |  |
0.256 | ||
| ENC003694 |  |
0.438 | D04AIT |  |
0.221 | ||
| ENC004991 |  |
0.413 | D0U3YB |  |
0.216 | ||
| ENC005332 |  |
0.403 | D0K8KX |  |
0.216 | ||
| ENC002496 |  |
0.391 | D0S0LZ |  |
0.213 | ||
| ENC002497 |  |
0.391 | D0R9WP |  |
0.213 | ||
| ENC005906 |  |
0.391 | D0YH0N |  |
0.212 | ||
| ENC003279 |  |
0.381 | D0BA6T |  |
0.211 | ||
| ENC002045 |  |
0.381 | D0O1UZ |  |
0.209 | ||