(4-formyl-2-methylidenepent-4-enyl) (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aR,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 | 2f130e42-e3b0-4bc2-90f5-a9e40140e3c3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (4-formyl-2-methylidenepent-4-enyl) (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aR,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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H76O14/c1-30-24-41(63-51(26-30)42(54)14-13-38(62-51)27-48(8,57)47(56)58-29-32(3)23-31(2)28-52)33(4)11-12-37-16-20-50(61-37)21-17-40-46(65-50)43(55)36(7)45(60-40)39(53)25-35(6)44-34(5)15-19-49(64-44)18-9-10-22-59-49/h11-12,26,28,33-35,37-46,53-55,57H,2-3,7,9-10,13-25,27,29H2,1,4-6,8H3/b12-11+/t33-,34-,35+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,48-,49+,50-,51-/m1/s1 |
| InChI Key | IXHIMLDLLGVXHB-OFMSDUDWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H76O14 |
| Molecular Weight | 913.10 g/mol |
| Exact Mass | 912.52350709 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (4-formyl-2-methylidenepent-4-enyl) (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aR,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/2023/11/9b52a940-862d-11ee-9bf7-c753750bd0ee.jpg "2D Structure of (4-formyl-2-methylidenepent-4-enyl) (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aR,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 | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.8640 | 86.40% |
| 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 | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | + | 0.7490 | 74.90% |
| P-glycoprotein substrate | + | 0.7967 | 79.67% |
| CYP3A4 substrate | + | 0.7508 | 75.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| 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 | + | 0.8241 | 82.41% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | + | 0.6329 | 63.29% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9138 | 91.38% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6316 | 63.16% |
| Acute Oral Toxicity (c) | I | 0.6732 | 67.32% |
| Estrogen receptor binding | + | 0.8202 | 82.02% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.7410 | 74.10% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7970 | 79.70% |
| Honey bee toxicity | - | 0.6219 | 62.19% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 99.26% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 95.67% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.30% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.97% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.81% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.34% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.78% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.74% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.53% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.29% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.88% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.59% | 96.95% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.64% | 88.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.71% | 98.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.62% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.06% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.66% | 96.90% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.21% | 97.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.91% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.34% | 96.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.30% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.70% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.17% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 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 | 162896949 |
| LOTUS | LTS0064052 |
| wikiData | Q105122167 |