Spliceostatin E

Details

• Internal ID: 6bec8fb7-2c3c-405e-8b2b-a2e43e9f3030
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-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=CC2CC(=CC(=O)O2)C)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]2CC(=CC(=O)O2)C)C)NC(=O)/C=C\[C@H](C)OC(=O)C
• InChI: InChI=1S/C26H37NO6/c1-16(7-10-22-13-17(2)14-26(30)33-22)8-11-24-18(3)15-23(20(5)32-24)27-25(29)12-9-19(4)31-21(6)28/h7-10,12,14,18-20,22-24H,11,13,15H2,1-6H3,(H,27,29)/b10-7+,12-9-,16-8+/t18-,19-,20+,22+,23+,24-/m0/s1
• InChI Key: CDYGVGCTHMNLJY-FLMQFJOVSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₇NO₆
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.26208790 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 3.90

Synonyms

• Spliceostatin E
• CHEMBL3326878
• SCHEMBL15676000
• 07I

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.84%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.21%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.83%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.15%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.06%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.18%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.39%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.60%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.13%	94.80%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.51%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90123658
• LOTUS: LTS0221855
• wikiData: Q104955341