6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: e41a36ff-06bd-476b-80b6-326f79507d03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-46(86-50-41(72)37(68)34(65)27(20-61)81-50)44(43(74)45(85-52)47(75)76)84-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)
• InChI Key: JEBITKGZRPWHKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₈
• Molecular Weight: 1251.40 g/mol
• Exact Mass: 1250.59316234 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -0.90

Synonyms

• 102146-27-0

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.36%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	87.52%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.20%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.24%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.97%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.29%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	82.69%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.20%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.89%	97.36%

Plants that contains it

• Hemsleya chinensis
• Hemsleya graciliflora

Cross-Links

• PubChem: 14608077
• LOTUS: LTS0048574
• wikiData: Q105125940