(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

Details

• Internal ID: 0b5b55a6-81d3-4bfd-a994-ca4a3c3575d7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
• SMILES (Canonical): CC(CC(=O)OC1C2C(C(C(C1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC(CC(=O)OC1C2C(C(C(C1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C24H31NO15/c1-6(38-24-20(34)17(31)14(28)9(4-26)39-24)2-10(27)40-22-11-7-3-8-21(37-5-36-8)15(29)12(7)23(35)25-13(11)16(30)18(32)19(22)33/h3,6,9,11,13-14,16-20,22,24,26,28-34H,2,4-5H2,1H3,(H,25,35)
• InChI Key: QGRGVCXBYQUGHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₁NO₁₅
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.16936928 g/mol
• Topological Polar Surface Area (TPSA): 254.00 Ų
• XlogP: -2.90

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	99.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.72%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.44%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.78%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.06%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	87.33%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.31%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.60%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.55%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.45%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.44%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.36%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.79%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.40%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.71%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%

Plants that contains it

• Zephyranthes carinata

Cross-Links

• PubChem: 163050046
• LOTUS: LTS0222933
• wikiData: Q105220575