NPs Basic Information
|
Name |
(2S,3S,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,10b-tetrahydro-1H-benzo[c]chromen-6-one
|
| Molecular Formula | C15H18O6 | |
| IUPAC Name* |
(2S,3S,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,10b-tetrahydro-1H-benzo[c]chromen-6-one
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|
| SMILES |
C[C@@]12C[C@@H]([C@H](CC1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
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|
| InChI |
InChI=1S/C15H18O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-4,9-10,12,16-18H,5-6H2,1-2H3/t9?,10-,12-,15+/m0/s1
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|
| InChIKey |
HDWRQDAKGPKDFF-IPLWOTINSA-N
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|
| Synonyms |
CHEMBL1079573
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|
| CAS | NA | |
| PubChem CID | 46879583 | |
| ChEMBL ID | CHEMBL1079573 |
*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: | 294.3 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.677 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.051 | MDCK Permeability: | 0.00000885 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.814 |
| Human Intestinal Absorption (HIA): | 0.185 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.652 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 85.78% |
| Volume Distribution (VD): | 0.861 | Fu: | 16.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.397 | CYP1A2-substrate: | 0.693 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.682 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.415 |
| CYP3A4-inhibitor: | 0.308 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 11.297 | Half-life (T1/2): | 0.57 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.284 | AMES Toxicity: | 0.119 |
| Rat Oral Acute Toxicity: | 0.223 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.222 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.084 |
| Respiratory Toxicity: | 0.632 |
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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 | ||
| ENC002159 |  |
1.000 | D07MGA |  |
0.269 | ||
| ENC004130 |  |
0.563 | D0Z1FX |  |
0.247 | ||
| ENC006132 |  |
0.541 | D0J4IX |  |
0.227 | ||
| ENC000971 |  |
0.541 | D0L7AS |  |
0.224 | ||
| ENC004851 |  |
0.541 | D0I9HF |  |
0.224 | ||
| ENC004819 |  |
0.541 | D0P1FO |  |
0.222 | ||
| ENC006131 |  |
0.541 | D01XWG |  |
0.221 | ||
| ENC003022 |  |
0.535 | D0J1ML |  |
0.220 | ||
| ENC002898 |  |
0.526 | D0C9XJ |  |
0.216 | ||
| ENC006047 |  |
0.515 | D07VLY |  |
0.216 | ||