5-Oxo-Cystofuranoquinone
| Internal ID | 4d64aafc-e94d-4b2c-a160-f23f0d5bee59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-methyl-6-[(2E,6E,10E)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)-5-oxododeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C=C(C1=O)CC=C(C)CC(=O)C=C(C)CCC=C(C)CC2=CC(=CO2)C |
| SMILES (Isomeric) | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC(=O)/C=C(\C)/CC/C=C(\C)/CC2=CC(=CO2)C |
| InChI | InChI=1S/C27H32O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3/b18-11+,19-8+,20-9+ |
| InChI Key | GWMQARFDFFCDBM-PYGWAEJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O4 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 64.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| 2-methyl-6-[(2E,6E,10E)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)-5-oxododeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione |
| 5-Oxo-cystofuranoquinone |
| RefChem:103343 |
| CHEMBL461487 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5131 | 51.31% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9374 | 93.74% |
| P-glycoprotein inhibitior | + | 0.8675 | 86.75% |
| P-glycoprotein substrate | - | 0.6155 | 61.55% |
| CYP3A4 substrate | + | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.5994 | 59.94% |
| CYP2C9 inhibition | - | 0.7843 | 78.43% |
| CYP2C19 inhibition | - | 0.6438 | 64.38% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | + | 0.5520 | 55.20% |
| CYP2C8 inhibition | - | 0.6808 | 68.08% |
| CYP inhibitory promiscuity | - | 0.6069 | 60.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.5498 | 54.98% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.5540 | 55.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9099 | 90.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.6510 | 65.10% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6094 | 60.94% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.5651 | 56.51% |
| Glucocorticoid receptor binding | + | 0.7361 | 73.61% |
| Aromatase binding | - | 0.5421 | 54.21% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.98% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.87% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.81% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
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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| There are no matching plants. |
| PubChem | 11732559 |
| LOTUS | LTS0080826 |
| wikiData | Q105022526 |