2-(hydroxymethyl)prop-2-enyl (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 | e8c8ac77-d0aa-4654-8ce7-f03a89e5b623 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-(hydroxymethyl)prop-2-enyl (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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H74O14/c1-28-22-38(60-48(24-28)39(51)13-12-35(59-48)25-45(7,54)44(53)55-27-29(2)26-49)30(3)10-11-34-15-19-47(58-34)20-16-37-43(62-47)40(52)33(6)42(57-37)36(50)23-32(5)41-31(4)14-18-46(61-41)17-8-9-21-56-46/h10-11,24,30-32,34-43,49-52,54H,2,6,8-9,12-23,25-27H2,1,3-5,7H3/b11-10+/t30-,31-,32+,34+,35+,36+,37-,38+,39-,40-,41+,42+,43-,45-,46+,47-,48-/m1/s1 |
| InChI Key | JFSPCMJQSVQWGQ-PUGLQPQJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H74O14 |
| Molecular Weight | 875.10 g/mol |
| Exact Mass | 874.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-(hydroxymethyl)prop-2-enyl (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/f09b55e0-86a7-11ee-9870-9b68e0d45e68.jpg "2D Structure of 2-(hydroxymethyl)prop-2-enyl (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 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7774 | 77.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8152 | 81.52% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.7785 | 77.85% |
| CYP3A4 substrate | + | 0.7481 | 74.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| 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 | + | 0.8186 | 81.86% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | + | 0.6020 | 60.20% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7244 | 72.44% |
| 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 | + | 0.6011 | 60.11% |
| Acute Oral Toxicity (c) | I | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.8291 | 82.91% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.7864 | 78.64% |
| Honey bee toxicity | - | 0.6384 | 63.84% |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.60% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.48% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.22% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.94% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.06% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.13% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.17% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.39% | 93.03% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 88.73% | 88.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.26% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.85% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.36% | 97.31% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.28% | 90.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.46% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.95% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.52% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.61% | 91.07% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.18% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 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 | 21589728 |
| LOTUS | LTS0052327 |
| wikiData | Q105126983 |