6-O-Veratroylcatalpol

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b8cdedfc-47af-41b1-a322-67d97c67d782
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate
SMILES (Canonical)	COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
SMILES (Isomeric)	COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI	InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1
InChI Key	JPLOCWOFCUFHBG-PIAIVMLOSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₀O₁₃
Molecular Weight	526.50 g/mol
Exact Mass	526.16864101 g/mol
Topological Polar Surface Area (TPSA)	186.00 Å²
XlogP	-1.00

Synonyms

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6-O-Veratroylcatalpol

[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate

6-O-Veratroyl Catalpol

6-O-Veratryl catalposide

CHEMBL2059078

DTXSID90972449

2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoate

beta-D-Glucopyranoside, 6-((3,4-dimethoxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta.,2.beta,5abeta,6beta,6aalpha))-

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
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.03%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.77%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.65%	94.00%
CHEMBL4208	P20618	Proteasome component C5	92.21%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.55%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.17%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.53%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.84%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.19%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.96%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.98%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.58%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.88%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.