(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: bbfe70fa-2f22-429b-be1c-88f622bcf8a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(=C)CC6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
• InChI: InChI=1S/C41H62O14/c1-19-9-14-41(36(51)55-34-30(47)27(44)26(43)22(18-42)52-34)16-15-39(5)20(21(41)17-19)7-8-24-38(4)12-11-25(37(2,3)23(38)10-13-40(24,39)6)53-35-31(48)28(45)29(46)32(54-35)33(49)50/h7,21-32,34-35,42-48H,1,8-18H2,2-6H3,(H,49,50)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39+,40+,41-/m0/s1
• InChI Key: HNJXWEFPOBKGBH-KWFFTJJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₄
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.41395665 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 3.10

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	98.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	90.90%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.26%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.07%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.73%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.28%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.03%	92.50%
CHEMBL5028	O14672	ADAM10	83.77%	97.50%
CHEMBL233	P35372	Mu opioid receptor	83.77%	97.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.50%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.34%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.46%	95.89%

Plants that contains it

• Anredera baselloides

Cross-Links

• PubChem: 162983365
• LOTUS: LTS0165678
• wikiData: Q105030906