[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 83f5b9dc-c4a4-4f47-a3b9-b072e1065ad5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): 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)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3
• InChI Key: UEHILKCNLIKLEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -0.90

Synonyms

• Cauloside D
• 760961-03-3
• BCP10266
• Cauloside D pound>>Kizuta Saponin K10

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	98.73%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.01%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.85%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.28%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.53%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.51%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.08%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.49%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.36%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.28%	97.25%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.69%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%

Plants that contains it

• Caulophyllum thalictroides
• Clematis chinensis
• Clematis orientalis
• Clematis tibetana
• Eriocapitella hupehensis
• Fatsia japonica
• Hedera colchica
• Hedera helix
• Hedera nepalensis
• Hedera taurica
• Meryta lanceolata
• Pulsatilla cernua
• Pulsatilla dahurica
• Ranunculus fluitans
• Stauntonia hexaphylla

Cross-Links

• PubChem: 14038555
• LOTUS: LTS0121404
• wikiData: Q104667835