Myriceric acid C

Details

• Internal ID: d78f1e28-cfc6-4b2b-a5a7-07761b1776a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C2C1)COC(=O)C=CC7=CC(=C(C=C7)O)O)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)O
• InChI: InChI=1S/C48H60O10/c1-43(2)21-22-47(42(55)56)23-24-48(28-57-40(53)15-9-29-7-12-33(49)35(51)25-29)31(32(47)27-43)11-14-38-45(5)19-18-39(44(3,4)37(45)17-20-46(38,48)6)58-41(54)16-10-30-8-13-34(50)36(52)26-30/h7-13,15-16,25-26,32,37-39,49-52H,14,17-24,27-28H2,1-6H3,(H,55,56)/b15-9+,16-10+/t32-,37-,38+,39-,45-,46+,47-,48-/m0/s1
• InChI Key: OQOHHYHCCUJBHE-HQEPTUIISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₀O₁₀
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.41864811 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 10.00

Synonyms

• 162059-94-1
• UNII-WUX1YPQ76E
• WUX1YPQ76E
• (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• Olean-12-en-28-oic acid, 3,27-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (3beta)-
• Olean-12-en-28-oic acid, 3,27-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta(E),27(E))-
• CHEMBL3589246
• HY-N3221
• AKOS040762082
• FS-10447
• CS-0023627
• Q27292879
• OLEAN-12-EN-28-OIC ACID, 3,27-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (3.BETA.)-
• OLEAN-12-EN-28-OIC ACID, 3,27-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (3.BETA.(E),27(E))-
• Olean-12-en-28-oic acid, 3,27-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [3(E),27(E)]-; (3)-3,27-Bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]olean-12-en-28-oic acid

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	99.42%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.62%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.46%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.26%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.17%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL3194	P02766	Transthyretin	84.17%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.80%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL5028	O14672	ADAM10	82.17%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.91%	100.00%

Plants that contains it

• Abelmoschus ficulneus
• Hibiscus taiwanensis
• Rhoiptelea chiliantha

Cross-Links

• PubChem: 15767725
• LOTUS: LTS0206451
• wikiData: Q27292879