[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 3e85ee50-2149-40f0-810a-b9bc6852329d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C85H130O43/c1-32-49(94)54(99)60(105)73(115-32)124-67-41(26-87)117-71(62(107)56(67)101)113-29-43-52(97)55(100)61(106)76(121-43)128-79(111)85-21-19-80(3,4)24-36(85)35-11-13-46-81(5)17-16-47(82(6,31-89)45(81)15-18-84(46,8)83(35,7)20-22-85)122-78-70(51(96)39(92)28-112-78)127-77-65(110)69(50(95)33(2)116-77)126-72-59(104)53(98)44(30-114-72)120-74-63(108)58(103)68(42(27-88)118-74)125-75-64(109)57(102)66(40(25-86)119-75)123-48(93)14-10-34-9-12-37(90)38(91)23-34/h9-12,14,23,32-33,36,39-47,49-78,86-92,94-110H,13,15-22,24-31H2,1-8H3/b14-10+/t32-,33-,36-,39-,40+,41+,42+,43+,44+,45+,46+,47-,49-,50-,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,81-,82-,83+,84+,85-/m0/s1
• InChI Key: OCOOWNCZEXIXSO-WBGCBRNCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₅H₁₃₀O₄₃
• Molecular Weight: 1839.90 g/mol
• Exact Mass: 1838.7985828 g/mol
• Topological Polar Surface Area (TPSA): 677.00 Ų
• XlogP: -5.80

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	99.95%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.56%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.51%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.90%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.29%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.87%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.24%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.08%	97.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.85%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.16%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.44%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.79%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.23%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.33%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.87%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.86%	96.90%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.46%	80.78%
CHEMBL226	P30542	Adenosine A1 receptor	83.21%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.10%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.48%	92.94%
CHEMBL4302	P08183	P-glycoprotein 1	81.77%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.76%	95.50%
CHEMBL3194	P02766	Transthyretin	81.71%	90.71%
CHEMBL5028	O14672	ADAM10	81.26%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.89%	96.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.56%	98.00%

Plants that contains it

• Clematis tibetana

Cross-Links

• PubChem: 101718874
• LOTUS: LTS0048315
• wikiData: Q105189490