[(2E,4E,6S)-6,7-dihydroxy-2-methylhepta-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 | e04bee8b-1d13-4af2-96c9-460cd7210613 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2E,4E,6S)-6,7-dihydroxy-2-methylhepta-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/C52H80O15/c1-31(11-10-12-37(54)29-53)30-60-48(58)49(7,59)28-39-15-16-43(56)52(64-39)27-32(2)25-42(65-52)33(3)13-14-38-18-22-51(63-38)23-19-41-47(67-51)44(57)36(6)46(62-41)40(55)26-35(5)45-34(4)17-21-50(66-45)20-8-9-24-61-50/h10-14,27,33-35,37-47,53-57,59H,6,8-9,15-26,28-30H2,1-5,7H3/b12-10+,14-13+,31-11+/t33-,34-,35+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47-,49-,50+,51-,52-/m1/s1 |
| InChI Key | VDMPPVXHHSTYIX-VFAADNRGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C52H80O15 |
| Molecular Weight | 945.20 g/mol |
| Exact Mass | 944.54972184 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(2E,4E,6S)-6,7-dihydroxy-2-methylhepta-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/2023/11/5ed94020-854f-11ee-9a63-816d2d966a14.jpg "2D Structure of [(2E,4E,6S)-6,7-dihydroxy-2-methylhepta-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 | + | 0.8700 | 87.00% |
| Caco-2 | - | 0.8671 | 86.71% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8063 | 80.63% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9830 | 98.30% |
| P-glycoprotein inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein substrate | + | 0.7926 | 79.26% |
| CYP3A4 substrate | + | 0.7530 | 75.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.8006 | 80.06% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.8927 | 89.27% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | + | 0.8342 | 83.42% |
| CYP inhibitory promiscuity | - | 0.9504 | 95.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5603 | 56.03% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.6078 | 60.78% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7759 | 77.59% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9087 | 90.87% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5324 | 53.24% |
| Acute Oral Toxicity (c) | I | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.8380 | 83.80% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.6032 | 60.32% |
| Glucocorticoid receptor binding | + | 0.7651 | 76.51% |
| Aromatase binding | + | 0.6132 | 61.32% |
| PPAR gamma | + | 0.8225 | 82.25% |
| Honey bee toxicity | - | 0.6253 | 62.53% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 99.36% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.28% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.05% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 95.60% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.53% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.03% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.50% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.63% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.13% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.10% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.05% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.55% | 97.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.87% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.64% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.15% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.65% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.32% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.20% | 90.24% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.09% | 88.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.69% | 91.96% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.19% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.44% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.20% | 96.90% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.30% | 95.62% |
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 | 162926960 |
| LOTUS | LTS0000813 |
| wikiData | Q105284254 |