(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-9-[(Z)-hex-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 07e32519-7bb8-417b-8705-d2729a4415e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-9-[(Z)-hex-2-enoyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C66H106O29/c1-11-12-13-14-38(71)89-37-23-61(4,5)21-30-29-15-16-34-63(8)19-18-36(62(6,7)33(63)17-20-64(34,9)65(29,10)22-35(70)66(30,37)26-69)90-60-54(95-57-48(81)44(77)41(74)31(24-67)87-57)50(49(82)51(92-60)55(83)84)91-59-53(46(79)42(75)32(25-68)88-59)94-58-52(45(78)40(73)28(3)86-58)93-56-47(80)43(76)39(72)27(2)85-56/h13-15,27-28,30-37,39-54,56-60,67-70,72-82H,11-12,16-26H2,1-10H3,(H,83,84)/b14-13-/t27-,28-,30-,31+,32+,33-,34+,35+,36-,37-,39-,40-,41+,42-,43+,44-,45+,46-,47+,48+,49-,50-,51-,52-,53+,54+,56-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1
• InChI Key: VTFVSSYIOZSUPH-VIWQARBJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₆O₂₉
• Molecular Weight: 1363.50 g/mol
• Exact Mass: 1362.68197734 g/mol
• Topological Polar Surface Area (TPSA): 459.00 Ų
• XlogP: 1.40

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	96.40%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.21%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.97%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.89%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.56%	92.50%
CHEMBL2581	P07339	Cathepsin D	86.49%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.96%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.69%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.23%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.00%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.08%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.83%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.29%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.77%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.34%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.11%	94.33%

Plants that contains it

• Maesa laxiflora

Cross-Links

• PubChem: 162847647
• LOTUS: LTS0131424
• wikiData: Q105292714