methyl 5,6,7-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

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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	674e855e-3f67-4278-ba25-d6f972df074c
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name	methyl 5,6,7-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES (Canonical)	CC1(C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O
SMILES (Isomeric)	CC1(C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O
InChI	InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3
InChI Key	HHDWDLBSGSYIQQ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₂₆O₁₂
Molecular Weight	422.40 g/mol
Exact Mass	422.14242626 g/mol
Topological Polar Surface Area (TPSA)	196.00 Å²
XlogP	-3.60

Synonyms

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There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.57%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.50%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.06%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.43%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.15%	86.92%
CHEMBL221	P23219	Cyclooxygenase-1	80.69%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

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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