methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Details

• Internal ID: f544c82e-dffa-4e55-a14e-94be2bfce3f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)O)OC(=O)C=CC8=CC(=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)OC)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)OC)O)O)O
• InChI: InChI=1S/C58H84O22/c1-53(2)20-21-58(52(71)80-51-47(39(63)30(60)26-74-51)78-38(62)15-11-27-10-13-31(32(22-27)72-8)75-49-44(68)41(65)40(64)33(25-59)76-49)29(23-53)28-12-14-35-55(5)18-17-37(77-50-45(69)42(66)43(67)46(79-50)48(70)73-9)54(3,4)34(55)16-19-56(35,6)57(28,7)24-36(58)61/h10-13,15,22,29-30,33-37,39-47,49-51,59-61,63-69H,14,16-21,23-26H2,1-9H3/b15-11+/t29-,30-,33+,34-,35+,36+,37-,39-,40+,41-,42-,43-,44+,45+,46-,47+,49+,50+,51-,55-,56+,57+,58+/m0/s1
• InChI Key: FQDYAELZPDIZMA-OYZHINADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₄O₂₂
• Molecular Weight: 1133.30 g/mol
• Exact Mass: 1132.54542430 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 4.60

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	98.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.17%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.92%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.70%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.13%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.56%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	87.66%	92.98%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.32%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.06%	91.07%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.97%	89.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.21%	89.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.73%	99.17%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.55%	85.49%
CHEMBL5028	O14672	ADAM10	85.43%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.48%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.41%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.35%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.53%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.12%	94.33%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 163193112
• LOTUS: LTS0074527
• wikiData: Q104999563