NPs Basic Information
|
Name |
(3aS,9bS)-6-Hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-2H-furo[3,2-c]isochromene-2,5(3H)-dione
|
| Molecular Formula | C14H14O5 | |
| IUPAC Name* |
8-methoxy-3a,6-dimethyl-3,9b-dihydrofuro[3,2-c]isochromene-2,5-dione
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|
| SMILES |
COc1cc(C)c2c(c1)C1OC(=O)CC1(C)OC2=O
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|
| InChI |
InChI=1S/C14H14O5/c1-7-4-8(17-3)5-9-11(7)13(16)19-14(2)6-10(15)18-12(9)14/h4-5,12H,6H2,1-3H3/t12-,14-/m0/s1
|
|
| InChIKey |
YOHYATDSGPGUSI-JSGCOSHPSA-N
|
|
| Synonyms |
NA
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|
| 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: | 262.26 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.721 | MDCK Permeability: | 0.00003470 |
| Pgp-inhibitor: | 0.259 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.826 | Plasma Protein Binding (PPB): | 67.54% |
| Volume Distribution (VD): | 0.952 | Fu: | 22.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.821 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.716 | CYP2C19-substrate: | 0.673 |
| CYP2C9-inhibitor: | 0.215 | CYP2C9-substrate: | 0.457 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.626 |
| CYP3A4-inhibitor: | 0.696 | CYP3A4-substrate: | 0.337 |
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ADMET: Excretion
| Clearance (CL): | 9.184 | Half-life (T1/2): | 0.48 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.308 |
| Drug-inuced Liver Injury (DILI): | 0.656 | AMES Toxicity: | 0.159 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.323 |
| Skin Sensitization: | 0.21 | Carcinogencity: | 0.149 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.316 |
| Respiratory Toxicity: | 0.503 |
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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 | ||
| ENC003022 |  |
0.793 | D0C1SF |  |
0.272 | ||
| ENC002607 |  |
0.416 | D0K7LU |  |
0.247 | ||
| ENC002695 |  |
0.416 | D0L1JW |  |
0.245 | ||
| ENC004824 |  |
0.416 | D0S5CH |  |
0.244 | ||
| ENC003953 |  |
0.416 | D0FA2O |  |
0.238 | ||
| ENC002159 |  |
0.416 | D0G4KG |  |
0.235 | ||
| ENC003954 |  |
0.416 | D07MGA |  |
0.228 | ||
| ENC005111 |  |
0.413 | D04TDQ |  |
0.223 | ||
| ENC005309 |  |
0.413 | D09WKB |  |
0.218 | ||
| ENC005763 |  |
0.410 | D0F7CS |  |
0.218 | ||