methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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: 97b3fe44-a6dc-4c47-9572-a462081b2541
• 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,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C63H100O30/c1-24-45(88-51-40(74)35(69)27(64)20-82-51)47(90-53-43(77)46(30(67)23-84-53)89-52-41(75)36(70)28(65)21-83-52)44(78)55(86-24)92-49-37(71)29(66)22-85-56(49)93-57(80)63-17-16-58(2,3)18-26(63)25-10-11-32-60(6)14-13-34(87-54-42(76)38(72)39(73)48(91-54)50(79)81-9)59(4,5)31(60)12-15-61(32,7)62(25,8)19-33(63)68/h10,24,26-49,51-56,64-78H,11-23H2,1-9H3/t24-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,51-,52-,53-,54+,55-,56-,60-,61+,62+,63+/m0/s1
• InChI Key: VYJSRMASHKUGGV-DFARFEJNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₀
• Molecular Weight: 1337.40 g/mol
• Exact Mass: 1336.62994177 g/mol
• Topological Polar Surface Area (TPSA): 458.00 Ų
• XlogP: -1.60

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	97.91%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.07%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.68%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.89%	91.65%
CHEMBL5028	O14672	ADAM10	83.90%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.26%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.12%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.69%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.18%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.15%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.14%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163038368
• LOTUS: LTS0066123
• wikiData: Q105299035