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

Details

• Internal ID: c68864f2-ed30-431e-8af0-e51a4e5bd9d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-carboxy-2,8-dihydroxy-8a-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C60H94O29/c1-20-30(63)34(67)39(72)48(80-20)84-42-33(66)23(4)83-52(45(42)87-50-41(74)36(69)32(65)22(3)82-50)89-54(79)60-16-15-55(5,6)17-25(60)24-11-12-27-56(7)18-26(61)46(59(10,53(77)78)28(56)13-14-57(27,8)58(24,9)19-29(60)62)88-51-44(38(71)37(70)43(85-51)47(75)76)86-49-40(73)35(68)31(64)21(2)81-49/h11,20-23,25-46,48-52,61-74H,12-19H2,1-10H3,(H,75,76)(H,77,78)/t20-,21-,22+,23+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,48-,49-,50-,51-,52-,56+,57+,58+,59-,60+/m0/s1
• InChI Key: QHDDQPQNQVJTGA-GYSRDQLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄O₂₉
• Molecular Weight: 1279.40 g/mol
• Exact Mass: 1278.58807696 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: -1.30

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	98.62%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.26%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.17%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	83.89%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.30%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.90%	91.07%

Plants that contains it

• Herniaria fontanesii

Cross-Links

• PubChem: 162908659
• LOTUS: LTS0186527
• wikiData: Q105220863