(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Internal ID | f1f5eb5c-df84-4091-b2d2-efd043fe2537 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
SMILES (Canonical) | CC(CCC(C(=C)C)OO)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)OC6C(C(C(CO6)O)O)O)O)C)C |
SMILES (Isomeric) | C[C@H](CC[C@H](C(=C)C)OO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C |
InChI | InChI=1S/C35H56O10/c1-18(2)22(45-42)8-7-19(3)20-11-12-32(5)23-9-10-24-33(6,30(40)41)26(44-29-28(39)27(38)21(36)16-43-29)15-25(37)35(24)17-34(23,35)14-13-31(20,32)4/h19-29,36-39,42H,1,7-17H2,2-6H3,(H,40,41)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33+,34+,35-/m1/s1 |
InChI Key | JUWZHLSWTBIIQV-APEHWIOBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H56O10 |
Molecular Weight | 636.80 g/mol |
Exact Mass | 636.38734798 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 4.70 |
There are no found synonyms. |
![2D Structure of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid 2D Structure of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4-hydroxy-7,12,16-trimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8a015100-85d2-11ee-a908-79ca7bb77aff.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 | 98.48% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.57% | 91.49% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.50% | 83.82% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.55% | 95.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.51% | 96.61% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.41% | 91.19% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.32% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.69% | 85.31% |
CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.16% | 96.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.08% | 92.62% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.46% | 100.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.26% | 96.38% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.76% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.46% | 82.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.56% | 90.71% |
CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 82.48% | 82.05% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.46% | 95.71% |
CHEMBL233 | P35372 | Mu opioid receptor | 82.26% | 97.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.21% | 96.33% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.12% | 97.86% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.87% | 96.47% |
CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.69% | 89.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
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.
Markhamia lutea |
PubChem | 163030558 |
LOTUS | LTS0078028 |
wikiData | Q105135484 |