Chermesinone C
| Internal ID | 35b9c770-964a-4b92-90bf-57992e989827 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,6aR,9S,9aR,9bS)-1-hydroxy-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-5-8(2)15(20)13-14-12-10(6-9(3)23-16(12)21)7-11(19)18(14,4)24-17(13)22/h6-8,12-14,16,21H,5H2,1-4H3/t8-,12+,13-,14+,16-,18-/m0/s1 |
| InChI Key | POKFFFWIOJPOJZ-OADPAQMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL1801781 |
| CHEBI:67398 |
| DTXSID901101713 |
| BDBM50347538 |
| Q27135859 |
| 1300040-80-5 |
| 1H-Furo[2,3-h]-2-benzopyran-6,8(6aH,9H)-dione, 9a,9b-dihydro-1-hydroxy-3,6a-dimethyl-9-[(2S)-2-methyl-1-oxobutyl]-, (1S,6aR,9S,9aR,9bS)- |
| rel-(1S,6aR,9S,9aR,9bS)-1-hydroxy-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6658 | 66.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7873 | 78.73% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5963 | 59.63% |
| P-glycoprotein inhibitior | - | 0.6454 | 64.54% |
| P-glycoprotein substrate | - | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.5908 | 59.08% |
| CYP2C9 inhibition | - | 0.7703 | 77.03% |
| CYP2C19 inhibition | - | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8236 | 82.36% |
| CYP2C8 inhibition | - | 0.8419 | 84.19% |
| CYP inhibitory promiscuity | - | 0.7117 | 71.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5636 | 56.36% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6651 | 66.51% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5378 | 53.78% |
| skin sensitisation | - | 0.7095 | 70.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5481 | 54.81% |
| Acute Oral Toxicity (c) | III | 0.5121 | 51.21% |
| Estrogen receptor binding | + | 0.5778 | 57.78% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | - | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.5370 | 53.70% |
| Aromatase binding | - | 0.7052 | 70.52% |
| PPAR gamma | - | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.8730 | 87.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.79% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.03% | 96.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.74% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.09% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.63% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.45% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.28% | 96.47% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.66% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355011 |
| LOTUS | LTS0095751 |
| wikiData | Q27135859 |