(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 984ce7ee-87be-44cf-ac65-63758a1f9a41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H76O19/c1-20-28(53)30(55)34(59)40(62-20)66-36-31(56)29(54)24(18-49)63-41(36)67-37-33(58)32(57)35(39(60)61)65-42(37)64-27-10-11-45(5)25(46(27,6)19-50)9-12-48(8)38(45)23(51)15-21-22-16-43(2,3)17-26(52)44(22,4)13-14-47(21,48)7/h15,20,22,24-38,40-42,49-50,52-59H,9-14,16-19H2,1-8H3,(H,60,61)/t20-,22-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
• InChI Key: SMRPGWBDLOQHOS-VOQKIMHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₉
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.49808019 g/mol
• Topological Polar Surface Area (TPSA): 312.00 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
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.26%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.04%	93.00%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.17%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.04%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.90%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.78%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.88%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.05%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.21%	92.50%

Plants that contains it

• Astragalus sinicus
• Tetrapleura tetraptera
• Vigna mungo

Cross-Links

• PubChem: 101638317
• LOTUS: LTS0169433
• wikiData: Q104667024