Spliceostatin H

Details

• Internal ID: 93dbfca8-ee04-43fd-97ed-0d07f3c97d9a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2R,3R,4R,6S)-3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES (Canonical): CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)O)(CO)O)O)C)NC(=O)C=CC(C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)O)(CO)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C
• InChI: InChI=1S/C27H43NO9/c1-16(8-11-23-25(32)27(34,15-29)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)28-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,29,32-34H,10,13-15H2,1-6H3,(H,28,31)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1
• InChI Key: MQWSQWUOLNPUPZ-QHYZBLTGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃NO₉
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.29378195 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 1.60

Synonyms

• ((Z,2S)-5-(((2R,3R,5S,6S)-2,5-dimethyl-6-((2E,4E)-3-methyl-5-((2R,3R,4R,6S)-3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl)penta-2,4-dienyl)oxan-3-yl)amino)-5-oxopent-3-en-2-yl) acetate
• [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2R,3R,4R,6S)-3,4,6-trihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• RefChem:184991
• alpha-D-erythro-2-Hexulopyranose, 6-C-((1E,3E)-5-((2S,3S,5R,6R)-5-(((2Z,4S)-4-(acetyloxy)-1-oxo-2-penten-1-yl)amino)tetrahydro-3,6-dimethyl-2H-pyran-2-yl)-3-methyl-1,3-pentadien-1-yl)-1,3-dideoxy-4-C-(hydroxymethyl)-, (6R)-
• CHEBI:226818

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	98.94%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.39%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.78%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	90.52%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.13%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.02%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.01%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.71%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.36%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.27%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.19%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.53%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.13%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.45%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.68%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.26%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.05%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL3776	Q14790	Caspase-8	81.77%	97.06%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.55%	96.47%
CHEMBL5028	O14672	ADAM10	81.18%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	80.92%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.30%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589539
• LOTUS: LTS0123499
• wikiData: Q105170326