Kalopanaxsaponin B;Glycoside L-H2; Hederoside H1

Details

• Internal ID: f3456586-8a84-4dca-af0a-2384d9d41647
• 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] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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)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)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3
• InChI Key: RYHDIBJJJRNDSX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.61898316 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -2.00

Synonyms

• BCP28177
• LS-15518
• Kalopanaxsaponin B;Glycoside L-H2; Hederoside H1
• B0005-464601

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	98.36%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.41%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.07%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.80%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.33%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.39%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.69%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	86.10%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.89%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.84%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.23%	96.90%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.70%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Anemone coronaria
• Clematis chinensis
• Clematis orientalis
• Clematis stans
• Clematis tibetana
• Decaisnea insignis
• Eleutherococcus sieboldianus
• Hedera canariensis
• Hedera colchica
• Hedera helix
• Hedera nepalensis
• Hedera taurica
• Kalopanax septemlobus
• Oreopanax guatemalensis
• Oxytropis myriophylla
• Pulsatilla cernua
• Pulsatilla dahurica
• Stauntonia chinensis

Cross-Links

• PubChem: 3874518
• LOTUS: LTS0071057
• wikiData: Q105247578