[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,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] (2R)-2-methylbutanoate

Details

• Internal ID: 8020190a-b435-42ba-be57-8909b6513027
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,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] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(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@@H](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/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3/t16-,20+,22+,23-,24-,25-,26+,27+,28-,30+,31+,32-,33-,34+,35-/m1/s1
• InChI Key: PRAMYZIXNOZDQY-BLHIMWKRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₂
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.29892690 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 2.20

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	99.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.67%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.44%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.26%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.14%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.75%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.97%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.98%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.90%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.06%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.99%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.58%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.92%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.42%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	80.56%	97.79%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162945555
• LOTUS: LTS0097956
• wikiData: Q105213576