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

Details

• Internal ID: 99175ec4-a565-4402-9e2f-bb6db9dae17d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4C(C(=C)CC5)(C)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)OC7C(C(C(CO7)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@](C(=C)CC5)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
• InChI: InChI=1S/C41H64O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,22-34,42-49,51H,1,8-19H2,2-6H3/t22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,36-,37-,38+,39+,40+,41-/m0/s1
• InChI Key: KBEMMWJMTCSHBG-OGNFWMPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 236.00 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	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.78%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.45%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.30%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.16%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.78%	96.77%
CHEMBL5028	O14672	ADAM10	81.52%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.07%	95.50%

Plants that contains it

• Rosenbergiodendron formosum

Cross-Links

• PubChem: 162913555
• LOTUS: LTS0129232
• wikiData: Q105138140