Turrapubin A

Details

• Internal ID: 1e725e9f-cef0-4f67-9cab-ea421b6ebb7f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[(1R,2S,3R)-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-3-acetyloxy-2,6,6-trimethyl-5-oxocyclohexyl]acetate
• SMILES (Canonical): CC(=O)OC1CC(=O)C(C(C1(C)C2C(C(C3(C(CC4C3(C2=C)O4)C5=COC=C5)C)OC(=O)C)OC(=O)C)CC(=O)OC)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1CC(=O)C([C@@H]([C@@]1(C)[C@H]2[C@H]([C@@H]([C@]3([C@@H](C[C@@H]4[C@@]3(C2=C)O4)C5=COC=C5)C)OC(=O)C)OC(=O)C)CC(=O)OC)(C)C
• InChI: InChI=1S/C33H42O11/c1-16-27(31(7)22(13-26(38)39-9)30(5,6)23(37)14-24(31)41-17(2)34)28(42-18(3)35)29(43-19(4)36)32(8)21(20-10-11-40-15-20)12-25-33(16,32)44-25/h10-11,15,21-22,24-25,27-29H,1,12-14H2,2-9H3/t21-,22-,24+,25+,27+,28+,29-,31+,32+,33+/m0/s1
• InChI Key: VXKJLBGAQIDBPO-YILSLSMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₁
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.27271215 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 2.50

Synonyms

• CHEMBL2386289

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	98.73%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.67%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.21%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.52%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.35%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.81%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.48%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.55%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	82.62%	90.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.56%	99.17%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 71725783
• LOTUS: LTS0231112
• wikiData: Q105298545