NPs Basic Information
|
Name |
cercolagenlic A
|
| Molecular Formula | C14H14O6 | |
| IUPAC Name* |
3-hydroxy-4-(7-hydroxy-5-methyl-4-oxochromen-2-yl)butanoicacid
|
|
| SMILES |
Cc1cc(O)cc2oc(CC(O)CC(=O)O)cc(=O)c12
|
|
| InChI |
InChI=1S/C14H14O6/c1-7-2-8(15)4-12-14(7)11(17)6-10(20-12)3-9(16)5-13(18)19/h2,4,6,9,15-16H,3,5H2,1H3,(H,18,19)/t9-/m0/s1
|
|
| InChIKey |
DZMPHIDGENHYNY-VIFPVBQESA-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: | 278.26 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.784 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.21 | MDCK Permeability: | 0.00006720 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.994 |
| Human Intestinal Absorption (HIA): | 0.23 | 20% Bioavailability (F20%): | 0.962 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 76.29% |
| Volume Distribution (VD): | 0.422 | Fu: | 30.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.085 | CYP1A2-substrate: | 0.295 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 8.671 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.578 | AMES Toxicity: | 0.06 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.767 |
| Skin Sensitization: | 0.178 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.285 |
| Respiratory Toxicity: | 0.227 |
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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 | ||
 |
D04AIT |  |
0.333 | ||||
|
D0K8KX |  |
0.295 | ||||
|
D06NSS |  |
0.274 | ||||
|
D0G7IY |  |
0.263 | ||||
|
D0O6KE |  |
0.263 | ||||
|
D06FVX |  |
0.257 | ||||
|
D06GCK |  |
0.255 | ||||
|
D02UFG |  |
0.253 | ||||
|
D0G5UB |  |
0.253 | ||||
|
D04XEG |  |
0.250 | ||||