NPs Basic Information
|
Name |
alternuene
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=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-/m0/s1
|
|
| InChIKey |
MMHTXEATDNFMMY-WBIUFABUSA-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: | 292.29 | ALogp: | 0.8 |
| 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: | -4.787 | MDCK Permeability: | 0.00000837 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.093 |
| Human Intestinal Absorption (HIA): | 0.073 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.178 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.451 | Plasma Protein Binding (PPB): | 70.32% |
| Volume Distribution (VD): | 0.321 | Fu: | 37.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.621 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.356 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 6.451 | Half-life (T1/2): | 0.798 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.117 |
| Drug-inuced Liver Injury (DILI): | 0.311 | AMES Toxicity: | 0.25 |
| Rat Oral Acute Toxicity: | 0.388 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.363 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.187 |
| Respiratory Toxicity: | 0.858 |
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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 | ||
| ENC005360 |  |
1.000 | D07MGA |  |
0.297 | ||
| ENC002609 |  |
1.000 | D0J4IX |  |
0.240 | ||
| ENC004389 |  |
0.754 | D0P1FO |  |
0.235 | ||
| ENC001773 |  |
0.719 | D0I9HF |  |
0.232 | ||
| ENC005361 |  |
0.719 | D04UTT |  |
0.227 | ||
| ENC005191 |  |
0.642 | D06GCK |  |
0.223 | ||
| ENC004846 |  |
0.642 | D01XWG |  |
0.221 | ||
| ENC005808 |  |
0.642 | D0AZ8C |  |
0.220 | ||
| ENC002692 |  |
0.623 | D0C1SF |  |
0.220 | ||
| ENC002516 |  |
0.600 | D08CCE |  |
0.219 | ||