Ibotalactone B

Details

• Internal ID: 6923e4d9-b3f7-4fb8-a5e9-33b35f058bb2
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: (1R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
• SMILES (Canonical): CC1C2C(CC(=O)O1)C(=COC2OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)C(=O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)C(=O)O
• InChI: InChI=1S/C25H28O14/c1-10-19-12(7-18(29)37-10)13(23(33)34)8-36-24(19)39-25-22(32)21(31)20(30)16(38-25)9-35-17(28)5-3-11-2-4-14(26)15(27)6-11/h2-6,8,10,12,16,19-22,24-27,30-32H,7,9H2,1H3,(H,33,34)/b5-3+/t10-,12-,16-,19-,20-,21+,22-,24+,25+/m1/s1
• InChI Key: LNUWWJOQXXRYFK-WTRMFIOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₁₄
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.14790556 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -0.60

Synonyms

• Ibotalactone B
• (1R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid

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
CHEMBL1951	P21397	Monoamine oxidase A	99.72%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.86%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.49%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.26%	99.17%
CHEMBL3194	P02766	Transthyretin	90.03%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.26%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.10%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.99%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.02%	95.89%

Plants that contains it

• Ligustrum obtusifolium

Cross-Links

• PubChem: 6442829
• LOTUS: LTS0084886
• wikiData: Q105154513