[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate

Details

• Internal ID: 3fcbf248-cf73-4b70-a5e6-3d624af9e12e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
• SMILES (Canonical): CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C)OC
• SMILES (Isomeric): CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H](C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C)OC
• InChI: InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)26(38)16-27(43-20(2)37)34(3)18-42-30(31(34)35)32(36)45-33(39)21-10-8-7-9-11-21/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3/t23-,24+,25-,26+,27-,28-,30-,31+,32-,34-,35+,36-/m1/s1
• InChI Key: GVCKQCGCUAALBH-ADQQNIAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₉
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.29853298 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 4.30

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
CHEMBL221	P23219	Cyclooxygenase-1	98.97%	90.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	98.32%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.31%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.64%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.94%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.08%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.48%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.08%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL5028	O14672	ADAM10	86.50%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.18%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.69%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.96%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.33%	93.00%
CHEMBL4302	P08183	P-glycoprotein 1	82.57%	92.98%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.98%	90.24%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.15%	89.44%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 10841573
• LOTUS: LTS0080819
• wikiData: Q105021036