(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aR,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-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]-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: aac60222-9868-445f-bb13-2a3e60afe986
• 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,6bS,8aS,12aR,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-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]-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(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)OC)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]6[C@@H](C=C8[C@]7(CC[C@@]9([C@@H]8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52-,53+,54+,55+/m0/s1
• InChI Key: FOSCLSOVGLTOKV-NEVASQOVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₂O₂₂
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.60802456 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -0.20

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	96.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.90%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.45%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.74%	92.94%

Plants that contains it

• Buddleja officinalis
• Verbascum nigrum

Cross-Links

• PubChem: 163059948
• LOTUS: LTS0154998
• wikiData: Q104998914