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

Details

• Internal ID: d92000f5-7e65-49f2-94c1-c2b11f02958f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)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(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1
• InChI Key: KZIQZLSHACGNHX-LWXDAUFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₃
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.46599222 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 4.30

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	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.84%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.30%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.85%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.64%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.09%	96.21%
CHEMBL2581	P07339	Cathepsin D	81.83%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.31%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.46%	97.36%

Plants that contains it

• Calendula arvensis
• Calendula officinalis
• Caryocar glabrum

Cross-Links

• PubChem: 71677436
• LOTUS: LTS0092951
• wikiData: Q105148175