Cochlioquinone D
| Internal ID | db82b8f8-7725-4969-aa75-f310a9c45654 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3/b15-8+/t16-,20+,21+,22+,27+,28+/m0/s1 |
| InChI Key | WVAGHYJGMXPWJS-FDCOXKCVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL2288171 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | - | 0.5844 | 58.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8491 | 84.91% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.8246 | 82.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6115 | 61.15% |
| BSEP inhibitior | + | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | + | 0.7599 | 75.99% |
| P-glycoprotein substrate | - | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.9038 | 90.38% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.7750 | 77.50% |
| CYP2C8 inhibition | - | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | + | 0.5212 | 52.12% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6788 | 67.88% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | III | 0.5546 | 55.46% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.7870 | 78.70% |
| Aromatase binding | + | 0.7081 | 70.81% |
| PPAR gamma | + | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.76% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.02% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.24% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.29% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.27% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.23% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.67% | 95.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.24% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.63% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76316514 |
| LOTUS | LTS0088925 |
| wikiData | Q75063837 |