[(2E,4E)-7-hydroxy-2,4-dimethylhepta-2,4-dienyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate
| Internal ID | 960c751f-f455-478e-a642-d5a9702f8b20 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2E,4E)-7-hydroxy-2,4-dimethylhepta-2,4-dienyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate |
| 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(=CCCO)C)C)O)O)C)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)OC/C(=C/C(=C/CCO)/C)/C)O)O)C)O)O |
| InChI | InChI=1S/C53H82O14/c1-32(12-11-24-54)26-34(3)31-60-49(58)50(8,59)30-40-15-16-44(56)53(64-40)29-33(2)27-43(65-53)35(4)13-14-39-18-22-52(63-39)23-19-42-48(67-52)45(57)38(7)47(62-42)41(55)28-37(6)46-36(5)17-21-51(66-46)20-9-10-25-61-51/h12-14,26,29,35-37,39-48,54-57,59H,7,9-11,15-25,27-28,30-31H2,1-6,8H3/b14-13+,32-12+,34-26+/t35-,36-,37+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48-,50-,51+,52-,53-/m1/s1 |
| InChI Key | AORDGQXEQSZPGI-PNDBIGTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H82O14 |
| Molecular Weight | 943.20 g/mol |
| Exact Mass | 942.57045729 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(2E,4E)-7-hydroxy-2,4-dimethylhepta-2,4-dienyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d63bf9c0-85b6-11ee-8f20-2511867b263d.jpg "2D Structure of [(2E,4E)-7-hydroxy-2,4-dimethylhepta-2,4-dienyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9303 | 93.03% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7774 | 77.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein substrate | + | 0.7963 | 79.63% |
| CYP3A4 substrate | + | 0.7510 | 75.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7451 | 74.51% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.9005 | 90.05% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.8295 | 82.95% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.6020 | 60.20% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7425 | 74.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | I | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.6279 | 62.79% |
| PPAR gamma | + | 0.8198 | 81.98% |
| Honey bee toxicity | - | 0.6272 | 62.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.68% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.85% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.28% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.46% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.95% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.37% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.86% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.54% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.29% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.03% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.59% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.71% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.45% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.67% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.38% | 94.75% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 86.35% | 88.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.38% | 92.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.94% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.81% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.73% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.89% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.58% | 90.08% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.28% | 90.24% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.12% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.04% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 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 | 162932792 |
| LOTUS | LTS0128937 |
| wikiData | Q104915904 |