[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

Details

• Internal ID: da4e2626-0aee-442c-9dc7-d06121db7d36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)C[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)C)O)C
• InChI: InChI=1S/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3/t19-,21-,22+,23+,24+,25-,26-,27+,29+,30-,31+,32+,33-,34+/m0/s1
• InChI Key: RYOHUDAYJZTZOF-SBUYVBHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₂
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.28327683 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 1.90

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.14%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.10%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.15%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.99%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.92%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.68%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.46%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.42%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.38%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.89%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.54%	82.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.96%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.54%	97.28%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163191159
• LOTUS: LTS0196321
• wikiData: Q105247730