(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

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Markhamia lutea

Cross-Links

• PubChem: 163030558
• LOTUS: LTS0078028
• wikiData: Q105135484