NPs Basic Information
|
Name |
5'-Epialtenuene
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
(2R,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
|
|
| SMILES |
C[C@]12C[C@@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
|
|
| InChI |
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12+,15+/m1/s1
|
|
| InChIKey |
MMHTXEATDNFMMY-GMXABZIVSA-N
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|
| Synonyms |
5'-Epialtenuene; CHEMBL482028; (2R,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
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|
| CAS | NA | |
| PubChem CID | 44575247 | |
| ChEMBL ID | CHEMBL482028 |
*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: | 292.28 | ALogp: | 0.7 |
| 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: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00000677 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.099 |
| Human Intestinal Absorption (HIA): | 0.057 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.462 | Plasma Protein Binding (PPB): | 68.57% |
| Volume Distribution (VD): | 0.304 | Fu: | 42.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.801 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.446 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.283 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 6.767 | Half-life (T1/2): | 0.73 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.228 | AMES Toxicity: | 0.251 |
| Rat Oral Acute Toxicity: | 0.321 | Maximum Recommended Daily Dose: | 0.866 |
| Skin Sensitization: | 0.466 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.119 |
| Respiratory Toxicity: | 0.893 |
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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 | ||
| ENC000971 |  |
1.000 | D07MGA |  |
0.297 | ||
| ENC004851 |  |
1.000 | D0J4IX |  |
0.240 | ||
| ENC004819 |  |
1.000 | D0P1FO |  |
0.235 | ||
| ENC006131 |  |
1.000 | D0I9HF |  |
0.232 | ||
| ENC006132 |  |
1.000 | D04UTT |  |
0.227 | ||
| ENC006071 |  |
0.773 | D06GCK |  |
0.223 | ||
| ENC003769 |  |
0.718 | D01XWG |  |
0.221 | ||
| ENC003974 |  |
0.718 | D0AZ8C |  |
0.220 | ||
| ENC003686 |  |
0.718 | D0C1SF |  |
0.220 | ||
| ENC004850 |  |
0.718 | D08CCE |  |
0.219 | ||