7-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-one

Details

• Internal ID: 01439a02-54e6-41c7-bbba-8680fd87421e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 7-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-one
• SMILES (Canonical): CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)CCC(C(C)(C)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C/C(=C\CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/CC[C@@H](C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C36H52O15/c1-19(6-5-7-20(2)14-15-46-22-11-9-21-10-13-27(39)48-23(21)16-22)8-12-26(38)36(3,4)51-35-33(45)31(43)29(41)25(50-35)18-47-34-32(44)30(42)28(40)24(17-37)49-34/h6,9-11,13-14,16,24-26,28-35,37-38,40-45H,5,7-8,12,15,17-18H2,1-4H3/b19-6+,20-14+/t24-,25-,26+,28-,29-,30+,31+,32-,33-,34-,35+/m1/s1
• InChI Key: NTYBUFNMERIJCQ-OGDAMKPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂O₁₅
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.33062095 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.44%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.74%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	94.35%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.37%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.31%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.88%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	88.84%	93.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	82.96%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.08%	86.92%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.43%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	80.70%	93.31%

Plants that contains it

• Ferula persica

Cross-Links

• PubChem: 163189049
• LOTUS: LTS0172919
• wikiData: Q105185747