(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

Details

• Internal ID: 7b719535-bfe3-482c-a5e4-66a8dd0799a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
• SMILES (Canonical): CC1(C(CCC2(C1C(=O)CC3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)C)C)C)C(C)(C)O
• InChI: InChI=1S/C41H68O12/c1-36(2)27(52-35-31(48)29(46)32(24(18-42)51-35)53-34-30(47)28(45)23(44)19-50-34)13-15-39(6)26-10-9-25-38(5)14-11-20(37(3,4)49)21(38)12-16-40(25,7)41(26,8)17-22(43)33(36)39/h20-21,23-35,42,44-49H,9-19H2,1-8H3/t20-,21+,23+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,38+,39-,40-,41-/m1/s1
• InChI Key: CFKYRVIEOOXQTD-NIKSUPCOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₂
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.47107760 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.10

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	98.44%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.47%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.06%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.70%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.53%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.32%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.01%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.49%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.30%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.89%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.03%	92.88%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.93%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.89%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.78%	97.28%
CHEMBL1871	P10275	Androgen Receptor	81.22%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.12%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	81.12%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.57%	97.33%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 163035390
• LOTUS: LTS0074952
• wikiData: Q104956701