NPs Basic Information
|
Name |
8,11-Didehydrochermesinone B
|
| Molecular Formula | C18H18O5 | |
| IUPAC Name* |
3a,7-dimethyl-9-(2-methylbutanoyl)furo[2,3-h]isochromene-6,8-dione
|
|
| SMILES |
CCC(C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
|
|
| InChI |
InChI=1S/C18H18O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9H,5H2,1-4H3/t9-,18-/m0/s1
|
|
| InChIKey |
IFMXCPAROAIDSF-YYSFKGJASA-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: | 314.34 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.736 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.412 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 84.44% |
| Volume Distribution (VD): | 2.095 | Fu: | 9.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.618 |
| CYP2C19-inhibitor: | 0.833 | CYP2C19-substrate: | 0.696 |
| CYP2C9-inhibitor: | 0.739 | CYP2C9-substrate: | 0.041 |
| CYP2D6-inhibitor: | 0.36 | CYP2D6-substrate: | 0.042 |
| CYP3A4-inhibitor: | 0.755 | CYP3A4-substrate: | 0.612 |
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ADMET: Excretion
| Clearance (CL): | 1.972 | Half-life (T1/2): | 0.759 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.937 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.954 |
| Rat Oral Acute Toxicity: | 0.93 | Maximum Recommended Daily Dose: | 0.881 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.827 |
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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 | ||
| ENC004374 |  |
0.764 | D0WY9N |  |
0.261 | ||
| ENC002774 |  |
0.531 | D0O6KE |  |
0.243 | ||
| ENC002773 |  |
0.475 | D0A4JK |  |
0.202 | ||
| ENC003987 |  |
0.457 | D09JBP |  |
0.200 | ||
| ENC001874 |  |
0.449 | D07JGT |  |
0.200 | ||
| ENC004373 |  |
0.429 | D0C1SF |  |
0.198 | ||
| ENC002525 |  |
0.429 | D0FA2O |  |
0.198 | ||
| ENC002010 |  |
0.429 | D0G5UB |  |
0.196 | ||
| ENC001880 |  |
0.426 | D06FVX |  |
0.195 | ||
| ENC002209 |  |
0.400 | D0WN0U |  |
0.194 | ||