[(3R,4aR,6aR,7R,8R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: b99e0bb6-b230-4d41-bb8c-879bd341be0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,4aR,6aR,7R,8R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1(CCC2C3(CCC(C(C3CCC2(O1)C)(C)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)C)C=C
• SMILES (Isomeric): C[C@@]1(CC[C@@H]2[C@]3(CC[C@H]([C@@]([C@@H]3CC[C@]2(O1)C)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)C)C=C
• InChI: InChI=1S/C37H54O12/c1-8-34(2)14-11-26-35(3)15-13-27(48-28(39)10-9-21-17-22(44-6)29(40)23(18-21)45-7)36(4,25(35)12-16-37(26,5)49-34)20-46-33-32(43)31(42)30(41)24(19-38)47-33/h8-10,17-18,24-27,30-33,38,40-43H,1,11-16,19-20H2,2-7H3/b10-9+/t24-,25-,26-,27-,30-,31+,32-,33-,34+,35+,36+,37-/m1/s1
• InChI Key: UTFOKRYLFYXSFK-SRZDFJDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₁₂
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.36152715 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 3.80

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.95%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	95.41%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.84%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.13%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.97%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.00%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.34%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.32%	100.00%
CHEMBL5028	O14672	ADAM10	84.99%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.13%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.01%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.57%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.66%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

Plants that contains it

• Eleutherococcus brachypus

Cross-Links

• PubChem: 163189991
• LOTUS: LTS0072603
• wikiData: Q105278739