NPs Basic Information
|
Name |
11S, 13R-(+)-Phomacumarin A
|
| Molecular Formula | C17H20O4 | |
| IUPAC Name* |
7-hydroxy-8-methyl-5-(4-methyl-3-oxohexan-2-yl)chromen-2-one
|
|
| SMILES |
CCC(C)C(=O)C(C)c1cc(O)c(C)c2oc(=O)ccc12
|
|
| InChI |
InChI=1S/C17H20O4/c1-5-9(2)16(20)10(3)13-8-14(18)11(4)17-12(13)6-7-15(19)21-17/h6-10,18H,5H2,1-4H3/t9-,10+/m1/s1
|
|
| InChIKey |
QMZHYXVNJPDLAY-ZJUUUORDSA-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: | 288.34 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.854 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.688 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.106 |
| 30% Bioavailability (F30%): | 0.115 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.122 | Plasma Protein Binding (PPB): | 97.43% |
| Volume Distribution (VD): | 0.771 | Fu: | 2.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.566 | CYP2C19-substrate: | 0.471 |
| CYP2C9-inhibitor: | 0.784 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.277 | CYP2D6-substrate: | 0.48 |
| CYP3A4-inhibitor: | 0.665 | CYP3A4-substrate: | 0.513 |
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ADMET: Excretion
| Clearance (CL): | 11.379 | Half-life (T1/2): | 0.661 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.872 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.868 | Maximum Recommended Daily Dose: | 0.548 |
| Skin Sensitization: | 0.366 | Carcinogencity: | 0.216 |
| Eye Corrosion: | 0.119 | Eye Irritation: | 0.599 |
| Respiratory Toxicity: | 0.808 |
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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 | ||
| ENC005368 |  |
0.544 | D0O6KE |  |
0.337 | ||
| ENC002605 |  |
0.465 | D0Z1WA |  |
0.329 | ||
| ENC002803 |  |
0.420 | D06GIP |  |
0.308 | ||
| ENC005367 |  |
0.403 | D0FA2O |  |
0.304 | ||
| ENC005099 |  |
0.372 | D07JGT |  |
0.291 | ||
| ENC005100 |  |
0.368 | D0G5UB |  |
0.289 | ||
| ENC006097 |  |
0.364 | D08HUC |  |
0.278 | ||
| ENC003428 |  |
0.363 | D06REO |  |
0.278 | ||
| ENC006098 |  |
0.342 | D08SKH |  |
0.275 | ||
| ENC004413 |  |
0.337 | D0A3HB |  |
0.268 | ||