NPs Basic Information
|
Name |
1-Deoxyrubralactone
|
| Molecular Formula | C14H12O5 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-1-methyl-1,2-dihydrocyclopenta[c]isochromene-3,5-dione
|
|
| SMILES |
CC1CC(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2
|
|
| InChI |
InChI=1S/C14H12O5/c1-6-3-10(16)13-11(6)8-4-7(18-2)5-9(15)12(8)14(17)19-13/h4-6,15H,3H2,1-2H3
|
|
| InChIKey |
WCUQVKQCPDVPRC-UHFFFAOYSA-N
|
|
| Synonyms |
1-deoxyrubralactone; CHEMBL260980; BDBM50375301
|
|
| CAS | NA | |
| PubChem CID | 44451457 | |
| ChEMBL ID | CHEMBL260980 |
*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: | 260.24 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.596 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 91.26% |
| Volume Distribution (VD): | 0.983 | Fu: | 8.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.539 | CYP2C19-substrate: | 0.224 |
| CYP2C9-inhibitor: | 0.762 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.481 | CYP2D6-substrate: | 0.662 |
| CYP3A4-inhibitor: | 0.552 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 1.933 | Half-life (T1/2): | 0.314 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.699 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.209 |
| Rat Oral Acute Toxicity: | 0.655 | Maximum Recommended Daily Dose: | 0.879 |
| Skin Sensitization: | 0.53 | Carcinogencity: | 0.176 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.851 |
| Respiratory Toxicity: | 0.512 |
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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 | ||
| ENC002723 |  |
0.677 | D07MGA |  |
0.299 | ||
| ENC002938 |  |
0.631 | D0C1SF |  |
0.272 | ||
| ENC002959 |  |
0.625 | D0G4KG |  |
0.265 | ||
| ENC003468 |  |
0.527 | D06GCK |  |
0.260 | ||
| ENC003115 |  |
0.520 | D0K8KX |  |
0.244 | ||
| ENC002502 |  |
0.506 | D0FA2O |  |
0.238 | ||
| ENC003470 |  |
0.506 | D04AIT |  |
0.236 | ||
| ENC004846 |  |
0.486 | D0G5UB |  |
0.231 | ||
| ENC005191 |  |
0.486 | D04UTT |  |
0.226 | ||
| ENC005808 |  |
0.486 | D0J4IX |  |
0.226 | ||