[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: af4f439d-ad8a-4d9e-83f8-e6a00f39d486
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C110H172O61/c1-37-58(119)67(128)76(137)92(151-37)150-36-53-86(166-102-90(71(132)63(124)47(29-112)155-102)170-97-78(139)69(130)62(123)46(28-111)154-97)74(135)82(143)98(161-53)168-88-66(127)48(30-113)156-103(91(88)163-57(118)17-13-40-12-15-45(146-11)43(116)26-40)165-85-50(32-115)158-96(81(142)73(85)134)159-52-35-149-94(75(136)65(52)126)167-87-60(121)39(3)153-100(83(87)144)169-89-61(122)44(117)33-147-101(89)162-56-19-20-107(8)54(106(56,6)7)18-21-109(10)55(107)16-14-41-42-27-105(4,5)22-24-110(42,25-23-108(41,109)9)104(145)171-99-79(140)70(131)64(125)51(160-99)34-148-93-80(141)72(133)84(49(31-114)157-93)164-95-77(138)68(129)59(120)38(2)152-95/h12-15,17,26,37-39,42,44,46-56,58-103,111-117,119-144H,16,18-25,27-36H2,1-11H3/b17-13+/t37-,38-,39-,42-,44-,46+,47+,48+,49+,50+,51+,52+,53+,54-,55+,56-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,107-,108+,109+,110-/m0/s1
• InChI Key: RPMQFDNVLPXURG-SLKZXEDZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁₀H₁₇₂O₆₁
• Molecular Weight: 2470.50 g/mol
• Exact Mass: 2470.0390521 g/mol
• Topological Polar Surface Area (TPSA): 942.00 Ų
• XlogP: -10.20

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	99.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.00%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.66%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.21%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.39%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	93.45%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.38%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.71%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.08%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.72%	94.75%
CHEMBL4581	P52732	Kinesin-like protein 1	86.68%	93.18%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.27%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.96%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.59%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.05%	96.21%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.92%	98.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.32%	91.07%
CHEMBL3194	P02766	Transthyretin	83.64%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.23%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.97%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.78%	96.77%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.57%	85.30%
CHEMBL1255126	O15151	Protein Mdm4	82.22%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	82.21%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.17%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.83%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.17%	86.92%

Plants that contains it

• Clematis terniflora

Cross-Links

• PubChem: 100928198
• LOTUS: LTS0135514
• wikiData: Q105242802