Paraherquamide K
| Internal ID | 52f9d424-9f63-4c78-882c-2b9a4c758886 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1'S,3R,5'R,7'R,9'S)-5',7,7,10',10',13'-hexamethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,4',14'-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33N3O4/c1-15-11-26-12-19-25(4,5)28(13-27(19,30(6)23(26)34)14-31(26)21(15)32)17-7-8-18-16(20(17)29-22(28)33)9-10-24(2,3)35-18/h7-10,15,19H,11-14H2,1-6H3,(H,29,33)/t15-,19+,26+,27-,28-/m1/s1 |
| InChI Key | CCCBJAASKLBNPN-CJPPBLRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33N3O4 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.24710654 g/mol |
| Topological Polar Surface Area (TPSA) | 79.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Paraherquamide K |
| BDBM50499723 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6413 | 64.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4946 | 49.46% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7028 | 70.28% |
| P-glycoprotein substrate | + | 0.6657 | 66.57% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8145 | 81.45% |
| CYP3A4 inhibition | - | 0.7382 | 73.82% |
| CYP2C9 inhibition | - | 0.5265 | 52.65% |
| CYP2C19 inhibition | + | 0.5182 | 51.82% |
| CYP2D6 inhibition | - | 0.7905 | 79.05% |
| CYP1A2 inhibition | - | 0.7809 | 78.09% |
| CYP2C8 inhibition | - | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.6598 | 65.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.7885 | 78.85% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8019 | 80.19% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5096 | 50.96% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.6460 | 64.60% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.7631 | 76.31% |
| PPAR gamma | + | 0.6008 | 60.08% |
| Honey bee toxicity | - | 0.7656 | 76.56% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 99.19% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.76% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.87% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.90% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.19% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.40% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.15% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.41% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.04% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127037725 |
| LOTUS | LTS0144475 |
| wikiData | Q104953089 |