(3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol

Details

• Internal ID: edb0ac0b-1438-43ac-a62c-3667fe61a1c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)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)O)O)O
• InChI: InChI=1S/C41H68O15/c1-36(2)14-19-18-8-9-23-38(5)12-11-24(56-35-29(48)27(46)26(45)21(55-35)16-54-34-28(47)25(44)20(43)15-53-34)37(3,4)22(38)10-13-39(23,6)40(18,7)31(50)33(52)41(19,17-42)32(51)30(36)49/h8,19-35,42-52H,9-17H2,1-7H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-,38-,39+,40-,41+/m0/s1
• InChI Key: HYKFKPWSPZUJNB-NEKVZPQVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₅
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.45582146 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 0.00

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	98.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.51%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.24%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.02%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.92%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.53%	90.00%
CHEMBL5957	P21589	5'-nucleotidase	86.04%	97.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.89%	96.21%
CHEMBL1871	P10275	Androgen Receptor	85.35%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.80%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.89%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.85%	83.57%

Plants that contains it

• Hydrocotyle ranunculoides

Cross-Links

• PubChem: 101672524
• LOTUS: LTS0130436
• wikiData: Q105035346