(2'S,3aR,5aR,6R,7S,9aR,9bS)-9b-[(1R)-2-carboxy-1-hydroxyethyl]-7-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

Details

• Internal ID: b4813028-fb9e-4924-a55b-eca7bc966dfe
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (2'S,3aR,5aR,6R,7S,9aR,9bS)-9b-[(1R)-2-carboxy-1-hydroxyethyl]-7-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
• SMILES (Canonical): CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2(COC4(C)C)[C@@H](CC(=O)O)O)C)[C@H](C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C32H44O15/c1-28(2)17-9-18(34)30(4)16(31(17,13-44-28)19(35)10-20(36)37)5-7-29(3,32(30)25(47-32)26(41)42)24(14-6-8-43-12-14)46-27-23(40)22(39)21(38)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,38-40H,5,7,9-11,13H2,1-4H3,(H,36,37)(H,41,42)/t15-,16+,17+,19-,21-,22+,23-,24+,25-,27+,29+,30+,31+,32-/m1/s1
• InChI Key: KEITVHVZENPMPG-YFBLRROLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₅
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.26802069 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: -1.40

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.44%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	97.40%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.68%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.56%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.40%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.28%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	82.01%	92.97%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.31%	95.83%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.43%	94.62%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 163195220
• LOTUS: LTS0208976
• wikiData: Q105139984