7-[2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienoic acid
| Internal ID | 3cf49f2a-d661-4134-b3a2-852ce14e7a90 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-[2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienoic acid |
| SMILES (Canonical) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=CC=CCC(=O)O)C)O)O)C)O)O |
| SMILES (Isomeric) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=CC=CCC(=O)O)C)O)O)C)O)O |
| InChI | InChI=1S/C52H78O15/c1-31(12-8-9-13-43(55)56)30-60-48(58)49(7,59)29-38-16-17-42(54)52(64-38)28-32(2)26-41(65-52)33(3)14-15-37-19-23-51(63-37)24-20-40-47(67-51)44(57)36(6)46(62-40)39(53)27-35(5)45-34(4)18-22-50(66-45)21-10-11-25-61-50/h8-9,12,14-15,28,33-35,37-42,44-47,53-54,57,59H,6,10-11,13,16-27,29-30H2,1-5,7H3,(H,55,56) |
| InChI Key | NQJOLGRFXLYWQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H78O15 |
| Molecular Weight | 943.20 g/mol |
| Exact Mass | 942.53407178 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 7-[2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/377eabd0-85d5-11ee-90be-551d6c51ca82.jpg "2D Structure of 7-[2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-6-methylhepta-3,5-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8305 | 83.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8014 | 80.14% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9779 | 97.79% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | + | 0.7863 | 78.63% |
| CYP3A4 substrate | + | 0.7502 | 75.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.7343 | 73.43% |
| CYP2C9 inhibition | - | 0.8868 | 88.68% |
| CYP2C19 inhibition | - | 0.9054 | 90.54% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.8985 | 89.85% |
| CYP2C8 inhibition | + | 0.8266 | 82.66% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.6329 | 63.29% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7248 | 72.48% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9138 | 91.38% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | I | 0.6732 | 67.32% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | + | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.6202 | 62.02% |
| PPAR gamma | + | 0.8174 | 81.74% |
| Honey bee toxicity | - | 0.6359 | 63.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.09% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.55% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.21% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.80% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.30% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.30% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.29% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.49% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.22% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.47% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.86% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.51% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.34% | 90.24% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.52% | 88.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.25% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.90% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.44% | 83.82% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.10% | 95.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.09% | 98.75% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.07% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.96% | 92.88% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.92% | 97.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163026263 |
| LOTUS | LTS0044137 |
| wikiData | Q105183906 |