1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	fb016f58-3e5b-43e5-a23c-0b4fb5a26a6d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives
IUPAC Name	1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
SMILES (Canonical)	C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
SMILES (Isomeric)	C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI	InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)
InChI Key	LDPLFHGGZNSKDS-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₆O₁₀
Molecular Weight	344.27 g/mol
Exact Mass	344.07434670 g/mol
Topological Polar Surface Area (TPSA)	185.00 Å²
XlogP	-1.20

Synonyms

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1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.07%	91.11%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	93.00%	97.53%
CHEMBL3194	P02766	Transthyretin	91.76%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.82%	94.97%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.78%	83.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.21%	94.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.13%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.79%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.47%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.21%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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