[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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: 9ff2a56f-78fa-40b1-935c-724be889feec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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(C(OC(C2O)OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)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](O[C@H]([C@@H]2O)O[C@H]3[C@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O
• InChI: InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-38(62)36(60)33(57)27(19-53)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-43-39(63)41(26(55)21-66-43)71-46-40(64)42(34(58)28(20-54)69-46)72-44-37(61)35(59)32(56)23(2)67-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1
• InChI Key: SWZFPXFMAXBIQD-AITNZWHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₁
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.53485962 g/mol
• Topological Polar Surface Area (TPSA): 334.00 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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.82%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.31%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	89.09%	98.10%
CHEMBL233	P35372	Mu opioid receptor	87.52%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL5028	O14672	ADAM10	85.21%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.34%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.85%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.60%	91.19%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 162958991
• LOTUS: LTS0171735
• wikiData: Q105262989