2-[2-Hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
| Internal ID | 2ca397c5-b3fd-4b06-aa68-228ec64a0eda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-[2-hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45) |
| InChI Key | LJJGQEWDYNPVSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H74O13 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.51294241 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[2-Hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/16316bb0-8304-11ee-8c8e-837098cf85a6.jpg "2D Structure of 2-[2-Hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8249 | 82.49% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7347 | 73.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | + | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.7192 | 71.92% |
| CYP2C9 substrate | - | 0.5723 | 57.23% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8406 | 84.06% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.9192 | 91.92% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.9130 | 91.30% |
| CYP2C8 inhibition | + | 0.5387 | 53.87% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.6556 | 65.56% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6560 | 65.60% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7456 | 74.56% |
| Acute Oral Toxicity (c) | I | 0.6074 | 60.74% |
| Estrogen receptor binding | + | 0.6350 | 63.50% |
| Androgen receptor binding | + | 0.7352 | 73.52% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | + | 0.6597 | 65.97% |
| PPAR gamma | + | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.6788 | 67.88% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.8599 | 85.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.66% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.06% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.89% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.34% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.50% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.38% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.50% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
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 | 14424014 |
| LOTUS | LTS0216888 |
| wikiData | Q104171005 |