(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 83786312-ab6d-4ac4-a494-bda6d592c71b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
• InChI: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-32(28(47)26(45)22(18-43)54-35)57-34-30(49)27(46)29(48)31(56-34)33(50)51/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35-,38-,39-,40+,41+,42-/m0/s1
• InChI Key: PJFATUBUMGTAKR-GNBMQSOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₅
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.44017139 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 3.30

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	94.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.89%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.67%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.15%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.99%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.32%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.61%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.91%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.87%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.07%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 15628279
• LOTUS: LTS0207867
• wikiData: Q105209918