(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one

Details

• Internal ID: deab9d3c-daeb-48e0-86ed-4ddc10c341fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C8C3(CC(C91C8CC(CC9)(C(=O)OC1)C)O)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(COC1=O)[C@@H](C2)C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
• InChI: InChI=1S/C52H82O22/c1-47(2)28-9-12-50(5)29(8-7-22-23-15-48(3)13-14-52(23,21-68-46(48)65)30(56)16-51(22,50)6)49(28,4)11-10-31(47)72-44-40(74-43-39(64)36(61)33(58)25(17-53)69-43)35(60)27(20-67-44)71-45-41(37(62)34(59)26(18-54)70-45)73-42-38(63)32(57)24(55)19-66-42/h7,23-45,53-64H,8-21H2,1-6H3/t23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52+/m0/s1
• InChI Key: ROPOEQNSKTYTNX-ILUNOZIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₂
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.52977424 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -0.70

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	97.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.93%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.26%	96.21%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.39%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.69%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.52%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.15%	97.36%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.88%	97.28%
CHEMBL221	P23219	Cyclooxygenase-1	87.09%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.86%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL1871	P10275	Androgen Receptor	82.45%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.42%	94.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.89%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.55%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.08%	92.50%

Plants that contains it

• Cyclamen coum
• Cyclamen repandum

Cross-Links

• PubChem: 101944749
• LOTUS: LTS0211129
• wikiData: Q105242391