Corilagin

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	b2b4e0c9-5d62-4b47-b196-ad851b31728c
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
InChI	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
InChI Key	TUSDEZXZIZRFGC-XIGLUPEJSA-N
Popularity	267 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₂₂O₁₈
Molecular Weight	634.50 g/mol
Exact Mass	634.08061385 g/mol
Topological Polar Surface Area (TPSA)	311.00 Å²
XlogP	0.10

Synonyms

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23094-69-1

CHEBI:3884

CHEMBL449392

[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

Corillagin

C27-H22-O18

Corilagin,(S)

MFCD00238565

Corilagin, analytical standard

SCHEMBL329080

There are more than 10 synonyms. If you wish to see them all click here.

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
CHEMBL2392	P06746	DNA polymerase beta	158.5 nM	Potency	via Super-PRED
CHEMBL2362978	P43351	DNA repair protein RAD52 homolog	500 nM	IC50	via Super-PRED
CHEMBL1781	P11387	DNA topoisomerase I	40000 nM	IC50	PMID: 1324981
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	50.1 nM	Potency	via Super-PRED
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	100 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.51%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.61%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.78%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL3194	P02766	Transthyretin	86.49%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.78%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.45%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.55%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.05%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.32%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%
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!
To see more specific details click the taxa you are interested in.

Actiniopteris australis

Aframomum limbatum

Agave utahensis

Aglaia elaeagnoidea

Andrographis paniculata

Arctostaphylos uva-ursi

Aristolochia littoralis

Aristolochia zollingeriana