[(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate
Internal ID | a5437849-8fa7-442c-a3d8-2112ec2c048e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | [(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(CC2C1(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)C(=CC)C)OC(=O)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1[C@H]([C@H](C[C@@H]2[C@]1(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C)OC(=O)C |
InChI | InChI=1S/C27H40O9/c1-10-14(3)24(30)34-19(13-20(29)26(7,8)32)16(5)18-12-21-27(9,36-21)23(22(18)33-17(6)28)35-25(31)15(4)11-2/h10-11,18-23,29,32H,5,12-13H2,1-4,6-9H3/b14-10-,15-11?/t18-,19?,20?,21-,22+,23?,27-/m1/s1 |
InChI Key | XVXHJNWLSXMTBN-OAZHZXHESA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H40O9 |
Molecular Weight | 508.60 g/mol |
Exact Mass | 508.26723285 g/mol |
Topological Polar Surface Area (TPSA) | 132.00 Ų |
XlogP | 3.20 |
There are no found synonyms. |
![2D Structure of [(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate 2D Structure of [(1R,3S,4R,6R)-3-acetyloxy-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bee9c7c0-84b3-11ee-9014-915d654ebbc9.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 98.88% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.28% | 96.95% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.10% | 89.34% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.74% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.32% | 89.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.87% | 91.07% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.75% | 98.75% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.59% | 92.88% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.18% | 91.24% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.35% | 96.61% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.79% | 95.71% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.20% | 97.79% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.05% | 99.17% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.85% | 95.69% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.84% | 100.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.53% | 82.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.23% | 97.93% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.78% | 80.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.43% | 94.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.64% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.15% | 95.17% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.13% | 97.29% |
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.
To see more specific details click the taxa you are interested in.
Ligularia altaica |
PubChem | 163188446 |
LOTUS | LTS0185231 |
wikiData | Q105343237 |