NPs Basic Information
|
Name |
1,6-dihydroxy-8-methoxy-3a-methyl-3,3a-dihydrocyclopenta[c]isochromene-2,5-dione
|
| Molecular Formula | C14H12O6 | |
| IUPAC Name* |
1,6-dihydroxy-8-methoxy-3a-methyl-3H-cyclopenta[c]isochromene-2,5-dione
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|
| SMILES |
COc1cc(O)c2c(c1)C1=C(O)C(=O)CC1(C)OC2=O
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| InChI |
InChI=1S/C14H12O6/c1-14-5-9(16)12(17)11(14)7-3-6(19-2)4-8(15)10(7)13(18)20-14/h3-4,15,17H,5H2,1-2H3/t14-/m1/s1
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|
| InChIKey |
QXHSXIRIVXVUSD-CQSZACIVSA-N
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|
| 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: | 276.24 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.763 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.125 | 20% Bioavailability (F20%): | 0.192 |
| 30% Bioavailability (F30%): | 0.81 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 85.64% |
| Volume Distribution (VD): | 0.668 | Fu: | 9.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.781 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.446 |
| CYP2C9-inhibitor: | 0.226 | CYP2C9-substrate: | 0.606 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.27 |
| CYP3A4-inhibitor: | 0.604 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 9.285 | Half-life (T1/2): | 0.397 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.117 |
| Drug-inuced Liver Injury (DILI): | 0.778 | AMES Toxicity: | 0.108 |
| Rat Oral Acute Toxicity: | 0.256 | Maximum Recommended Daily Dose: | 0.536 |
| Skin Sensitization: | 0.166 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.228 |
| Respiratory Toxicity: | 0.631 |
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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 | ||
| ENC004824 |  |
0.762 | D07MGA |  |
0.322 | ||
| ENC003953 |  |
0.762 | D0C1SF |  |
0.266 | ||
| ENC003954 |  |
0.762 | D06GCK |  |
0.255 | ||
| ENC005111 |  |
0.636 | D04UTT |  |
0.234 | ||
| ENC002837 |  |
0.611 | D08NQZ |  |
0.232 | ||
| ENC002171 |  |
0.609 | D0R6RC |  |
0.228 | ||
| ENC002311 |  |
0.586 | D01XWG |  |
0.227 | ||
| ENC002647 |  |
0.542 | D06TJJ |  |
0.223 | ||
| ENC005177 |  |
0.542 | D07VLY |  |
0.221 | ||
| ENC006131 |  |
0.542 | D0C9XJ |  |
0.221 | ||