Brachyposide B

Details

• Internal ID: 17c18318-1774-4a78-8c6b-74f48efbc1d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)OC1C(C(CO1)(CO)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]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C70H112O38/c1-25-47(101-56-44(87)35(78)29(77)21-95-56)48(102-62-53(90)70(94,23-75)24-96-62)46(89)58(97-25)105-51-41(84)38(81)32(20-73)100-60(51)108-63(93)69-14-12-64(2,3)16-27(69)26-8-9-34-65(4)17-28(76)54(66(5,22-74)33(65)10-11-68(34,7)67(26,6)13-15-69)107-61-52(43(86)42(85)49(103-61)55(91)92)106-59-50(40(83)37(80)31(19-72)99-59)104-57-45(88)39(82)36(79)30(18-71)98-57/h8,25,27-54,56-62,71-90,94H,9-24H2,1-7H3,(H,91,92)/t25-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69-,70+/m0/s1
• InChI Key: RKJINRNUBWMUAP-MUODCDDXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₂O₃₈
• Molecular Weight: 1561.60 g/mol
• Exact Mass: 1560.6831591 g/mol
• Topological Polar Surface Area (TPSA): 608.00 Ų
• XlogP: -4.90

Synonyms

• 1198082-87-9
• beta-D-Glucopyranosiduronic acid,(2beta,3beta,4alpha)-28-((O-D-apio-beta-D-furanosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-4))-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-beta-D-glucopyranosyl)oxy)-2,23-dihydroxy-28-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-3)-

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	99.09%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.13%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	94.28%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.47%	95.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.89%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.03%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.94%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.62%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.19%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.17%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.61%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.61%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.50%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.79%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.78%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.68%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.33%	95.93%

Plants that contains it

• Eleutherococcus brachypus

Cross-Links

• PubChem: 132494166
• LOTUS: LTS0104751
• wikiData: Q105238451