(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

Details

• Internal ID: a4ea288a-1282-4a4e-83d6-53e1a97742f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
• InChI: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42-,43-,44-/m1/s1
• InChI Key: QNDVLZJODHBUFM-GDDXNKLMSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₃
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.46599222 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.40

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	89.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	97.34%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.84%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.84%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.97%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.13%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.66%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.42%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.30%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.06%	100.00%
CHEMBL5028	O14672	ADAM10	86.65%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.30%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	85.42%	88.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.28%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.78%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.66%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.58%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.46%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.30%	90.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.79%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%

Plants that contains it

• Hypericum yojiroanum

Cross-Links

• PubChem: 139242912
• LOTUS: LTS0073268
• wikiData: Q105218914