[(2Z,4Z)-6-hydroxy-2,5-dimethylhexa-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-[(2R,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 | a33d14f5-0813-40eb-bbc3-2702a5f536e1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2Z,4Z)-6-hydroxy-2,5-dimethylhexa-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-[(2R,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/C52H80O14/c1-31(29-53)11-12-32(2)30-59-48(57)49(8,58)28-39-15-16-43(55)52(63-39)27-33(3)25-42(64-52)34(4)13-14-38-18-22-51(62-38)23-19-41-47(66-51)44(56)37(7)46(61-41)40(54)26-36(6)45-35(5)17-21-50(65-45)20-9-10-24-60-50/h11-14,27,34-36,38-47,53-56,58H,7,9-10,15-26,28-30H2,1-6,8H3/b14-13+,31-11-,32-12-/t34-,35-,36+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47-,49-,50+,51-,52-/m1/s1 |
| InChI Key | OZOOAUAJHFSHTO-LVTCCLHPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C52H80O14 |
| Molecular Weight | 929.20 g/mol |
| Exact Mass | 928.55480722 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.56 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(2Z,4Z)-6-hydroxy-2,5-dimethylhexa-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-[(2R,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/2023/11/9b96ee80-8216-11ee-9400-157cc7768ee3.jpg "2D Structure of [(2Z,4Z)-6-hydroxy-2,5-dimethylhexa-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-[(2R,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 | - | 0.8645 | 86.45% |
| 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 | + | 0.8146 | 81.46% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9828 | 98.28% |
| P-glycoprotein inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein substrate | + | 0.7867 | 78.67% |
| CYP3A4 substrate | + | 0.7495 | 74.95% |
| 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 | + | 0.8209 | 82.09% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9039 | 90.39% |
| 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 | + | 0.7695 | 76.95% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6167 | 61.67% |
| Acute Oral Toxicity (c) | I | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.7571 | 75.71% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.7427 | 74.27% |
| Aromatase binding | + | 0.6399 | 63.99% |
| PPAR gamma | + | 0.8177 | 81.77% |
| Honey bee toxicity | - | 0.6360 | 63.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.31% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.35% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.45% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.24% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.34% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.75% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.51% | 93.56% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 90.57% | 88.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.77% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.99% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.86% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.69% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.43% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.36% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.44% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.43% | 97.21% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.85% | 97.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.07% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.16% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.03% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.14% | 98.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.69% | 91.07% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.17% | 97.50% |
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 | 163021971 |
| LOTUS | LTS0253186 |
| wikiData | Q105203973 |