5-Ketocoriolin B
| Internal ID | 609ab972-e22e-407e-a805-130fdcf8765b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2S,3S,6R,7R,8S,9S,11S)-2-hydroxy-5,5,8-trimethyl-10-oxospiro[12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-9,2'-oxirane]-6-yl] octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O6/c1-5-6-7-8-9-10-14(24)28-18-15-13(11-20(18,2)3)16(25)23-19(29-23)17(26)22(12-27-22)21(15,23)4/h13,15-16,18-19,25H,5-12H2,1-4H3/t13-,15-,16-,18+,19+,21+,22-,23+/m0/s1 |
| InChI Key | LOIDFPMIJNIDAO-VBWSGNRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | - | 0.5809 | 58.09% |
| P-glycoprotein inhibitior | - | 0.5406 | 54.06% |
| P-glycoprotein substrate | - | 0.5261 | 52.61% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8588 | 85.88% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.7364 | 73.64% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4713 | 47.13% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7039 | 70.39% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7221 | 72.21% |
| Acute Oral Toxicity (c) | III | 0.4596 | 45.96% |
| Estrogen receptor binding | + | 0.8286 | 82.86% |
| Androgen receptor binding | + | 0.7011 | 70.11% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | + | 0.6489 | 64.89% |
| PPAR gamma | - | 0.4898 | 48.98% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7563 | 75.63% |
| Fish aquatic toxicity | + | 0.9502 | 95.02% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.00% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.93% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.30% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.24% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.51% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.79% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.11% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.02% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.99% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.68% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.32% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.47% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.43% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.42% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.92% | 91.24% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.69% | 92.68% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.44% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.51% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585229 |
| LOTUS | LTS0070550 |
| wikiData | Q77386363 |