(3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate

Details

• Internal ID: 553cf49b-c66c-4aa7-b955-d98fd203044c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl) 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
• InChI: InChI=1S/C47H34O32/c48-13-1-9(2-14(49)24(13)55)36(61)77-40-33-32-30(19(72-40)8-70-37(62)10-3-15(50)25(56)28(59)21(10)22-11(38(63)73-32)4-16(51)26(57)29(22)60)75-41(65)43-6-20(54)45(67,79-44(43)42(66)76-35-18(53)7-71-47(35,44)69)46(68)34(43)23-12(39(64)74-33)5-17(52)27(58)31(23)78-46/h1-5,18-19,30,32-35,40,48-53,55-60,67-69H,6-8H2
• InChI Key: XCXWMHRRISFUFF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₃₄O₃₂
• Molecular Weight: 1110.80 g/mol
• Exact Mass: 1110.1033189 g/mol
• Topological Polar Surface Area (TPSA): 515.00 Ų
• XlogP: -2.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.39%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.84%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.37%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.92%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.73%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.22%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	89.88%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.80%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.44%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.49%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.52%	97.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.81%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.61%	93.03%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.04%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.83%	91.71%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	81.51%	95.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

• Carpinus laxiflora
• Cercidiphyllum japonicum
• Elaeocarpus sylvestris
• Euphorbia helioscopia
• Euphorbia watanabei
• Excoecaria kawakamii
• Geranium thunbergii
• Mallotus japonicus
• Phyllanthus amarus

Cross-Links

• PubChem: 3459965
• LOTUS: LTS0222182
• wikiData: Q100146249