8-(10,11-Dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl)-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
| Internal ID | 906e5463-24f0-46f9-8c83-ddb1254a5169 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 8-(10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl)-3-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28) |
| InChI Key | WCKOGWVWLFJJJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O8 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9138 | 91.38% |
| Caco-2 | - | 0.7279 | 72.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6143 | 61.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.7235 | 72.35% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | - | 0.8102 | 81.02% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.7860 | 78.60% |
| CYP2C8 inhibition | - | 0.8019 | 80.19% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6642 | 66.42% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.6357 | 63.57% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5501 | 55.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6772 | 67.72% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.6663 | 66.63% |
| Androgen receptor binding | + | 0.5845 | 58.45% |
| Thyroid receptor binding | - | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.6880 | 68.80% |
| Aromatase binding | - | 0.4900 | 49.00% |
| PPAR gamma | - | 0.5198 | 51.98% |
| Honey bee toxicity | - | 0.7265 | 72.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7215 | 72.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.71% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.76% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.15% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.04% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.82% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.77% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.90% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.59% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.18% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76463594 |
| LOTUS | LTS0189950 |
| wikiData | Q104200092 |