1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

Details

• Internal ID: 6c9bfcf9-05fc-49b9-b055-40a6293f7ae3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
• SMILES (Canonical): CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)C
• SMILES (Isomeric): CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C
• InChI: InChI=1S/C52H84O22/c1-8-26(55)28-17-22(2)52(74-28)16-15-50(6)25-9-10-31-48(4,24(25)11-14-51(50,52)7)13-12-32(49(31,5)21-54)71-45-41(65)38(62)36(60)30(70-45)20-67-46-42(34(58)27(56)19-66-46)73-47-43(39(63)35(59)29(18-53)69-47)72-44-40(64)37(61)33(57)23(3)68-44/h22-23,27-47,53-54,56-65H,8-21H2,1-7H3/t22-,23+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+/m1/s1
• InChI Key: HSEIJEWAYARWCQ-QWCYNRMUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -1.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.21%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.97%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.97%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.85%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.08%	97.36%
CHEMBL259	P32245	Melanocortin receptor 4	89.80%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL233	P35372	Mu opioid receptor	86.87%	97.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.14%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.68%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.39%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.74%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.13%	96.90%
CHEMBL1871	P10275	Androgen Receptor	81.51%	96.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.35%	92.32%

Plants that contains it

• Bellevalia paradoxa
• Scilla luciliae

Cross-Links

• PubChem: 21632991
• LOTUS: LTS0203399
• wikiData: Q105033002