[(2R,3S,4S,5R,6S)-6-[[(2S)-2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

Details

• Internal ID: 198c2b8f-d32f-415c-88e3-19f421c7990a
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
• SMILES (Canonical): CC1(CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@]1(CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC[C@@H](CC4)C(C)(C)O)O)O)O)O)O
• InChI: InChI=1S/C26H34O12/c1-25(2,33)13-6-4-12(5-7-13)23(32)35-11-18-20(29)21(30)22(31)24(37-18)36-14-8-15(27)19-16(28)10-26(3,34)38-17(19)9-14/h4,8-9,13,18,20-22,24,27,29-31,33-34H,5-7,10-11H2,1-3H3/t13-,18+,20+,21-,22+,24+,26-/m0/s1
• InChI Key: BNOXWGIIFHBMQJ-MYJHWVLHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₂
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.20502652 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.50

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	99.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.60%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.55%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.59%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.29%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	90.97%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.55%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.45%	96.21%
CHEMBL4208	P20618	Proteasome component C5	90.11%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.93%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.17%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.81%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.38%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	86.26%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.98%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.87%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.18%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.86%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.54%	85.31%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.39%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.04%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.69%	95.78%
CHEMBL1871	P10275	Androgen Receptor	80.44%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.38%	92.94%

Plants that contains it

• Eucalyptus camaldulensis
• Eucalyptus cypellocarpa

Cross-Links

• PubChem: 163016567
• LOTUS: LTS0126997
• wikiData: Q104938954