[(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate
Internal ID | a1b63c30-8669-450f-8df2-6277fa979d85 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
IUPAC Name | [(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate |
SMILES (Canonical) | CCC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O |
SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O |
InChI | InChI=1S/C23H36O7/c1-6-14(25)29-17-11-7-8-12-21(5,27)16-15-18(30-15)19(2,3)23(16,28)13(24)9-22(12,17)10-20(11,4)26/h11-13,15-18,24,26-28H,6-10H2,1-5H3/t11-,12+,13-,15+,16+,17-,18+,20-,21-,22+,23-/m1/s1 |
InChI Key | FPWNQXCUDWQVAY-FTQQZRIVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H36O7 |
Molecular Weight | 424.50 g/mol |
Exact Mass | 424.24610348 g/mol |
Topological Polar Surface Area (TPSA) | 120.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.50% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.78% | 97.25% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.81% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.27% | 90.17% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.86% | 82.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.92% | 96.77% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.53% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.51% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.49% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.12% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.99% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.71% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.71% | 95.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.49% | 96.61% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.53% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
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.
To see more specific details click the taxa you are interested in.
Carthamus tinctorius |
PubChem | 163072513 |
LOTUS | LTS0190198 |
wikiData | Q105212421 |