Cochlioquinone C
| Internal ID | fc9f4ead-9ac6-45d6-959c-954935c9a827 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione |
| SMILES (Canonical) | CCC(C)C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C |
| InChI | InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,23,25,32-33H,8-12H2,1-7H3/t14-,15-,18+,19+,23+,25+,27-,28+/m0/s1 |
| InChI Key | KELSQTYNZXMABE-NMOAWYSDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL2288170 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.6455 | 64.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8214 | 82.14% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.8381 | 83.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5314 | 53.14% |
| BSEP inhibitior | + | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | + | 0.6851 | 68.51% |
| P-glycoprotein substrate | - | 0.5216 | 52.16% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.5260 | 52.60% |
| CYP2C9 inhibition | - | 0.8934 | 89.34% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.8731 | 87.31% |
| CYP2C8 inhibition | - | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.8639 | 86.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6454 | 64.54% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5110 | 51.10% |
| skin sensitisation | - | 0.7868 | 78.68% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8354 | 83.54% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6983 | 69.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8432 | 84.32% |
| Aromatase binding | + | 0.7727 | 77.27% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.14% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.59% | 85.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.43% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.57% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.54% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.42% | 96.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.34% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.59% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.32% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.95% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.26% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 45934407 |
| LOTUS | LTS0213124 |
| wikiData | Q77483885 |