reissantin E

Details

• Internal ID: fc0ac188-29ba-430f-a3fc-32362b57041a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,2S,5S,6S,7R,8S,9S,12R)-5,8-diacetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(=O)OC1CCC(C23C1(C(C(C(C2O)C(O3)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C)(C)O
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C)(C)O
• InChI: InChI=1S/C26H34O9/c1-14(27)32-17-12-13-24(5,31)26-20(29)18(23(3,4)35-26)19(33-15(2)28)21(25(17,26)6)34-22(30)16-10-8-7-9-11-16/h7-11,17-21,29,31H,12-13H2,1-6H3/t17-,18+,19-,20+,21-,24-,25-,26-/m0/s1
• InChI Key: VDMRSWTYKXKIDN-SWHFUDTGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.22028266 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 2.00

Synonyms

• CHEMBL467201

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.77%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.64%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.64%	97.14%
CHEMBL5028	O14672	ADAM10	86.54%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.49%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.67%	83.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.19%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.94%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.65%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.86%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.51%	92.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.46%	89.44%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.10%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.98%	94.62%

Plants that contains it

• Reissantia buchananii

Cross-Links

• PubChem: 10323282
• LOTUS: LTS0098828
• wikiData: Q105284256