[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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

Details

• Internal ID: c90fac63-0d78-4a9b-bbf3-c2e5241548ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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)OC4C(OC(C(C4O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)CO)O)O)O)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)CO)O)O)O)C)O)O)O
• InChI: InChI=1S/C60H98O26/c1-24-34(63)37(66)42(71)50(78-24)84-47-25(2)79-49(45(74)40(47)69)77-23-30-36(65)39(68)43(72)52(82-30)85-48-29(22-62)81-51(46(75)41(48)70)83-33-13-14-57(7)31(56(33,5)6)12-15-59(9)32(57)11-10-26-27-20-55(3,4)16-18-60(27,19-17-58(26,59)8)54(76)86-53-44(73)38(67)35(64)28(21-61)80-53/h10,24-25,27-53,61-75H,11-23H2,1-9H3
• InChI Key: HJLUHRKJELJLBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₂₆
• Molecular Weight: 1235.40 g/mol
• Exact Mass: 1234.63463323 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -0.80

Synonyms

There are no found synonyms.

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.97%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.99%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.50%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.68%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.57%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.65%	95.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.69%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.99%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%

Plants that contains it

• Trevesia sundaica

Cross-Links

• PubChem: 73820806
• LOTUS: LTS0100387
• wikiData: Q105029320