7-(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid

Details

• Internal ID: 032f3240-648a-41e5-9bae-298821169f0b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
• SMILES (Canonical): CC1C(C(C2C(O1)OC3C(C(C(OC3O2)C(=O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C2C(O1)OC3C(C(C(OC3O2)C(=O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)
• InChI Key: QWWWBLPKYYPPLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₁₆
• Molecular Weight: 498.40 g/mol
• Exact Mass: 498.12208474 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -3.80

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
CHEMBL1951	P21397	Monoamine oxidase A	90.31%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.93%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.26%	89.00%

Plants that contains it

• Althaea officinalis

Cross-Links

• PubChem: 162842865
• LOTUS: LTS0122792
• wikiData: Q105229441