HuzhangosideB

Details

• Internal ID: 01d0828c-ecdc-40ad-ab54-5d8e2784dcd3
• 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-[3-[3,5-dihydroxy-6-methyl-4-(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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)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)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3
• InChI Key: GROQHEZXWUJYNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₂₉
• Molecular Weight: 1337.50 g/mol
• Exact Mass: 1336.66632728 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -2.30

Synonyms

• 94795-70-7
• FT-0776003

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.78%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.51%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.66%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	89.71%	95.93%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.89%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.65%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.10%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.38%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.34%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL5028	O14672	ADAM10	81.46%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%

Plants that contains it

• Clematis chinensis
• Clematis stans
• Clematis terniflora
• Clematis vitalba
• Eleutherococcus sieboldianus
• Eriocapitella hupehensis
• Stauntonia chinensis

Cross-Links

• PubChem: 13880086
• LOTUS: LTS0129801
• wikiData: Q105016311