(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

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Markhamia lutea

Cross-Links

Top
PubChem 163030558
LOTUS LTS0078028
wikiData Q105135484