NPs Basic Information
|
Name |
circinophoric acid
|
| Molecular Formula | C18H18O8 | |
| IUPAC Name* |
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoicacid
|
|
| SMILES |
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(OC)c1C(=O)O
|
|
| InChI |
InChI=1S/C18H18O8/c1-9-5-12(23-2)15(17(20)21)13(6-9)26-16-11(18(22)25-4)7-10(19)8-14(16)24-3/h5-8,19H,1-4H3,(H,20,21)
|
|
| InChIKey |
WNYUTRBXWKTNBF-UHFFFAOYSA-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: | 362.33 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.07 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.142 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 84.79% |
| Volume Distribution (VD): | 0.462 | Fu: | 12.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.214 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.464 | CYP2C9-substrate: | 0.286 |
| CYP2D6-inhibitor: | 0.372 | CYP2D6-substrate: | 0.175 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 7.751 | Half-life (T1/2): | 0.856 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.311 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.658 |
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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 | ||
| ENC002381 |  |
0.867 | D06GCK |  |
0.337 | ||
| ENC001490 |  |
0.803 | D09DHY |  |
0.327 | ||
| ENC001522 |  |
0.772 | D02LZB |  |
0.306 | ||
| ENC002468 |  |
0.691 | D0NJ3V |  |
0.306 | ||
| ENC005978 |  |
0.691 | D0E6OC |  |
0.305 | ||
| ENC002526 |  |
0.674 | D0A8FB |  |
0.298 | ||
| ENC005416 |  |
0.654 | D01FFA |  |
0.297 | ||
| ENC005931 |  |
0.624 | D0Y7TS |  |
0.295 | ||
| ENC006012 |  |
0.614 | D0AO5H |  |
0.293 | ||
| ENC002683 |  |
0.614 | D0D4HN |  |
0.292 | ||