Clematochinenoside E

Details

• Internal ID: 1dcd84ae-86fd-4239-b789-6254a5864cc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C86H132O43/c1-33-50(93)56(99)62(105)74(117-33)125-68-41(26-87)119-72(65(108)59(68)102)115-30-44-54(97)58(101)64(107)77(123-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-89)46(82)16-19-85(47,8)84(36,7)21-23-86)124-79-71(52(95)39(91)28-114-79)128-78-67(110)70(51(94)34(2)118-78)127-73-61(104)55(98)45(31-116-73)121-75-66(109)60(103)69(42(27-88)120-75)126-76-63(106)57(100)53(96)43(122-76)29-113-49(92)15-11-35-10-13-40(112-9)38(90)24-35/h10-13,15,24,33-34,37,39,41-48,50-79,87-91,93-110H,14,16-23,25-32H2,1-9H3/b15-11+/t33-,34-,37-,39+,41+,42+,43+,44+,45+,46+,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85+,86-/m0/s1
• InChI Key: VHCSZQUYNKUEQK-XAOHDVSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₆H₁₃₂O₄₃
• Molecular Weight: 1853.90 g/mol
• Exact Mass: 1852.8142328 g/mol
• Topological Polar Surface Area (TPSA): 666.00 Ų
• XlogP: -5.50

Synonyms

• RefChem:126918
• ((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,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,9R,10S,12aR,14bS)-10-((2S,3R,4S,5R)-3-((2S,3R,4R,5S,6S)-4-((2S,3R,4S,5R)-5-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• CHEMBL1171254
• BDBM50322757
• 3-O-[(6-O-isoferuloyl)-beta-D-glucopyranosyl]-(1-4)-beta-D-glucopyranosyl-(1-4)-beta-D-ribopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1f2)-alphaL-arabinopyranosyl hederagenin 28-O-alpha-L-rhamnopyranosyl(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL221	P23219	Cyclooxygenase-1	8900 nM	IC50	via CMAUP
CHEMBL230	P35354	Cyclooxygenase-2	7900 nM	IC50	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.17%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.91%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.29%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.11%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	96.71%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.26%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.94%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.87%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	90.67%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.18%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.18%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.64%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	87.73%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.47%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	87.27%	98.00%
CHEMBL3194	P02766	Transthyretin	86.06%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.91%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.53%	89.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.87%	95.50%
CHEMBL5028	O14672	ADAM10	83.28%	97.50%
CHEMBL2581	P07339	Cathepsin D	82.42%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.35%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

Plants that contains it

• Clematis chinensis

Cross-Links

• PubChem: 49799227
• NPASS: NPC469775
• ChEMBL: CHEMBL1171254
• LOTUS: LTS0179985
• wikiData: Q105286312