Calenduloside E, Monomethyl ester

Details

• Internal ID: 636f7fd6-c32c-4d4b-ba65-44cfbfbf703b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-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)C(=O)OC)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)C(=O)OC)O)O)O
• InChI: InChI=1S/C37H58O9/c1-32(2)15-17-37(31(42)43)18-16-35(6)20(21(37)19-32)9-10-23-34(5)13-12-24(33(3,4)22(34)11-14-36(23,35)7)45-30-27(40)25(38)26(39)28(46-30)29(41)44-8/h9,21-28,30,38-40H,10-19H2,1-8H3,(H,42,43)/t21-,22-,23+,24-,25-,26-,27+,28-,30+,34-,35+,36+,37-/m0/s1
• InChI Key: PLFVAHQBFNVLPJ-VAYXFIKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₉
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.40808342 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 6.50

Synonyms

• DTXSID601338016
• 51724-38-0

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	95.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.99%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.66%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.80%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.94%	92.50%
CHEMBL5028	O14672	ADAM10	80.88%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.31%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

• Aralia armata
• Gonzalezia decurrens
• Panax japonicus

Cross-Links

• PubChem: 14314623
• LOTUS: LTS0219162
• wikiData: Q104403587