Clematichinenoside A

Details

• Internal ID: 034865d3-de90-41f0-8b6e-fe62679106de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)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]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)O
• InChI: InChI=1S/C52H84O20/c1-23-32(56)40(70-42-37(61)33(57)26(54)21-65-42)39(63)44(67-23)71-41-34(58)27(55)22-66-45(41)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-43-38(62)36(60)35(59)28(20-53)68-43/h9,23,25-45,53-63H,10-22H2,1-8H3/t23-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
• InChI Key: JJSJZGSCSPQRQH-MOTOBBMOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₀
• Molecular Weight: 1029.20 g/mol
• Exact Mass: 1028.55559506 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: 1.50

Synonyms

• CHEBI:138834
• C17804

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	98.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.74%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.56%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.07%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.91%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.84%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.65%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.22%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.19%	92.94%
CHEMBL5028	O14672	ADAM10	80.27%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.11%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Clematis chinensis
• Clematis vitalba

Cross-Links

• PubChem: 71448941
• LOTUS: LTS0170212
• wikiData: Q105129874