[(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

Details

• Internal ID: 58e1f6a2-ef5a-47a3-8cd0-5f790a1f7033
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
• SMILES (Canonical): CCC(C)C(C(=O)OC1C2C(C(=C)C3(C1(C(CC3=O)C4=COC=C4)C)O)C5(C6CC(=O)OCC6(OC(=O)CC5O2)C)C)O
• SMILES (Isomeric): CC[C@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@@H](CC3=O)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C)O
• InChI: InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15-,18-,19-,21-,24+,25+,26+,27-,29+,30+,31+,32+/m0/s1
• InChI Key: WQTDOKKJTKGBTA-WMFJVRNZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₁
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.25706209 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 1.80

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
CHEMBL2581	P07339	Cathepsin D	98.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.68%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.50%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.93%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.08%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.47%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.73%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.71%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.24%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	81.68%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.84%	89.34%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%

Plants that contains it

• Trichilia emetica

Cross-Links

• PubChem: 162937554
• LOTUS: LTS0230253
• wikiData: Q105310972