(1S,4R,5R,6S,7S,8R,11R,13S,17S,18S,19R)-8-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,17-trihydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Details

• Internal ID: d2496680-fa2f-49c4-84e4-513dd2b78039
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,4R,5R,6S,7S,8R,11R,13S,17S,18S,19R)-8-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,17-trihydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
• SMILES (Canonical): CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)CO)O)(OC5)O)C)O
• SMILES (Isomeric): CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)CO)O)(OC5)O)C)O
• InChI: InChI=1S/C31H44O18/c1-9-3-12(34)24(41)29(2)11(9)4-15-30-8-45-31(43,28(29)30)23(40)10(5-32)16(30)22(25(42)48-15)49-27-21(39)19(37)18(36)14(47-27)7-44-26-20(38)17(35)13(6-33)46-26/h3,10-11,13-24,26-28,32-33,35-41,43H,4-8H2,1-2H3/t10-,11+,13+,14-,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-,26+,27+,28-,29-,30+,31+/m1/s1
• InChI Key: MJHXRQLAJKVDSF-MJVHECDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₁₈
• Molecular Weight: 704.70 g/mol
• Exact Mass: 704.25276455 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: -4.70

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	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.46%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.20%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.58%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.46%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.24%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.89%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.27%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.13%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	82.08%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.98%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.69%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.58%	94.75%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.57%	92.32%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.55%	85.14%

Plants that contains it

• Quassia undulata

Cross-Links

• PubChem: 163193315
• LOTUS: LTS0157855
• wikiData: Q105165429