[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: e3dc37f7-e175-4eed-8fc7-883b2b184d9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(OC(C1O)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(=O)C6(C5CC(C(C6O)O)(C)C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC(=O)[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O
• InChI: InChI=1S/C53H84O21/c1-10-23(2)44(67)73-40-35(60)28(21-56)70-46(39(40)64)72-32-14-15-50(7)29(49(32,5)6)13-16-51(8)30(50)12-11-24-25-17-48(3,4)42(65)43(66)53(25,31(57)18-52(24,51)9)22-68-47-41(37(62)34(59)27(20-55)71-47)74-45-38(63)36(61)33(58)26(19-54)69-45/h10-11,25-30,32-43,45-47,54-56,58-66H,12-22H2,1-9H3/b23-10-/t25-,26+,27+,28+,29-,30+,32-,33+,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,45-,46-,47+,50-,51+,52+,53-/m0/s1
• InChI Key: PSUQTUMPRMZGAA-ACISGVFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₁
• Molecular Weight: 1057.20 g/mol
• Exact Mass: 1056.55050968 g/mol
• Topological Polar Surface Area (TPSA): 342.00 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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	92.60%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.48%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.27%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.29%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.50%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.48%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.42%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.88%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	82.79%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	82.33%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%

Plants that contains it

• Terminalia tropophylla

Cross-Links

• PubChem: 46177848
• LOTUS: LTS0239674
• wikiData: Q105214405