[4-Acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

Details

• Internal ID: c1fa2d57-e88f-4ecf-b81b-eafe4eceb3d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4-acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8CC(C(C(O8)CO)O)O)C)CO)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8CC(C(C(O8)CO)O)O)C)CO)OC(=O)C
• InChI: InChI=1S/C54H86O19/c1-12-25(2)46(65)73-44-45(68-27(4)57)54(24-56)29(20-49(44,5)6)28-13-14-34-51(9)17-16-36(50(7,8)33(51)15-18-52(34,10)53(28,11)21-35(54)59)71-48-43(72-37-19-30(58)39(61)31(22-55)69-37)40(62)32(23-66-48)70-47-42(64)41(63)38(60)26(3)67-47/h12-13,26,29-45,47-48,55-56,58-64H,14-24H2,1-11H3
• InChI Key: FGDSRWDLQGXPJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₁₉
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.57633051 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 3.70

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	99.08%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.55%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.34%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.50%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.32%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.66%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.74%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.63%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.71%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.08%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.00%	91.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.87%	97.21%
CHEMBL5028	O14672	ADAM10	85.34%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.56%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.68%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.86%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.77%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.76%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.66%	95.50%

Plants that contains it

• Dioscorea spongiosa
• Maesa lanceolata
• Smilax china
• Solanum incanum

Cross-Links

• PubChem: 163091023
• LOTUS: LTS0051864
• wikiData: Q105112592