Clematernoside K

Details

• Internal ID: eb56fc4e-5cb4-4ab8-ba20-8646184d45f0
• 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-[(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,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,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104)152-96-84(59(115)43(110)32-138-96)158-94-79(135)82(58(114)38(3)143-94)156-88-72(128)63(119)51(34-140-88)149-90-78(134)71(127)81(48(31-108)148-90)155-97-86(153-55(111)17-13-39-12-15-44(137-11)42(109)26-39)83(64(120)46(29-106)146-97)157-92-75(131)67(123)62(118)50(150-92)35-141-95-85(69(125)57(113)37(2)144-95)159-91-74(130)66(122)60(116)45(28-105)145-91/h12-15,17,26,36-38,41,43,45-54,56-97,105-110,112-135H,16,18-25,27-35H2,1-11H3/b17-13+/t36-,37-,38-,41-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,56-,57-,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-,101-,102+,103+,104-/m0/s1
• InChI Key: BHHFSNCTZVVISM-GRZVMDJFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₄H₁₆₂O₅₆
• Molecular Weight: 2308.40 g/mol
• Exact Mass: 2307.9862287 g/mol
• Topological Polar Surface Area (TPSA): 863.00 Ų
• XlogP: -8.60

Synonyms

• RefChem:126910
• ((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,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,4S,5S,6R)-6-(((2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-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
• [(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,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,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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
• CHEMBL1171447
• BDBM50322764

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	5900 nM	IC50	via CMAUP
CHEMBL230	P35354	Cyclooxygenase-2	6700 nM	IC50	PMID: 18179176

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.89%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.45%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.96%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.66%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.39%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	94.56%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.71%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.35%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.16%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.42%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.70%	91.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.27%	97.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.04%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.96%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.23%	96.21%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.92%	98.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.46%	91.07%
CHEMBL3194	P02766	Transthyretin	83.64%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	83.30%	93.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.23%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.21%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.38%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.83%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.34%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.17%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.06%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	80.05%	94.75%

Plants that contains it

• Clematis chinensis
• Clematis terniflora

Cross-Links

• PubChem: 49799267
• NPASS: NPC295941
• ChEMBL: CHEMBL1171447
• LOTUS: LTS0022294
• wikiData: Q104935955