[2-[[(4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

Details

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	d97e942e-afbb-40b7-991c-8b33a023e147
Taxonomy	Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name	[2-[[(4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
SMILES (Canonical)	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
SMILES (Isomeric)	C=CC1[C@H]2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
InChI	InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16?,17-,21?,23?,24?,25?,28?,29?/m1/s1
InChI Key	DBOVHQOUSDWAPQ-BXMITHPTSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₃₀O₁₃
Molecular Weight	586.50 g/mol
Exact Mass	586.16864101 g/mol
Topological Polar Surface Area (TPSA)	202.00 Å²
XlogP	2.40

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
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.56%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.26%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.56%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.38%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	83.64%	91.19%
CHEMBL4530	P00488	Coagulation factor XIII	83.59%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	82.58%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.49%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	81.97%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.51%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.17%	91.49%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.87%	97.53%
CHEMBL3194	P02766	Transthyretin	80.64%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.29%	97.33%

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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