[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: eb600fc7-94ff-45c4-8996-1e88cc08f90b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C58H92O26/c1-23-10-15-58(53(74)84-51-44(72)40(68)37(65)30(80-51)22-76-48-45(73)41(69)46(29(20-60)79-48)82-49-42(70)38(66)34(62)24(2)77-49)17-16-56(6)25(26(58)18-23)8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,56)7)81-52-47(35(63)27(61)21-75-52)83-50-43(71)39(67)36(64)28(19-59)78-50/h8,24,26-52,59-73H,1,9-22H2,2-7H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
• InChI Key: PSADFEDOHJXDLC-KRHLSUBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₆
• Molecular Weight: 1205.30 g/mol
• Exact Mass: 1204.58768304 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -2.50

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.24%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL233	P35372	Mu opioid receptor	91.50%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	87.17%	98.10%
CHEMBL5028	O14672	ADAM10	87.01%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.43%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.68%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.96%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.72%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.40%	90.17%

Plants that contains it

• Akebia trifoliata
• Eleutherococcus senticosus

Cross-Links

• PubChem: 21607575
• LOTUS: LTS0209085
• wikiData: Q105214046