(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6aR,6bS,8aS,12aR,14aR,14bS)-6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: f60ef6fc-8a39-445a-8624-163537592e28
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6aR,6bS,8aS,12aR,14aR,14bS)-6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC8(C7(CCC9(C8CC(CC9)(C)C)CO)C)O)C)C)C)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=C[C@@]8([C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)O)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C54H90O22/c1-24-32(59)35(62)38(65)44(69-24)74-41-27(21-56)72-46(40(67)37(41)64)75-42-33(60)25(2)70-47(43(42)76-45-39(66)36(63)34(61)26(20-55)71-45)73-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54(68)30-19-48(3,4)15-17-53(30,23-58)18-16-52(51,54)8/h10,14,24-47,55-68H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54+/m0/s1
• InChI Key: UIZSXQJIIRBFOA-UXUXIPKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₂
• Molecular Weight: 1091.30 g/mol
• Exact Mass: 1090.59237449 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -0.70

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	96.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.91%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.62%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.23%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.73%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.27%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.63%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.92%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.60%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.01%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.76%	94.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.38%	92.78%
CHEMBL259	P32245	Melanocortin receptor 4	82.21%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.15%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.96%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.27%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	80.43%	90.17%

Plants that contains it

• Verbascum songaricum

Cross-Links

• PubChem: 162988991
• LOTUS: LTS0183515
• wikiData: Q105273796