[(10S,11S,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-13-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 1b1d89b5-9ede-4f9a-8798-d0c54c5f6b55
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10S,11S,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-13-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C36H28O20/c37-14-4-1-12(2-5-14)3-6-22(42)54-36-30(48)32(56-33(49)13-7-17(38)25(43)18(39)8-13)31-21(53-36)11-52-34(50)15-9-19(40)26(44)28(46)23(15)24-16(35(51)55-31)10-20(41)27(45)29(24)47/h1-10,21,30-32,36-41,43-48H,11H2/b6-3+/t21-,30-,31+,32+,36+/m1/s1
• InChI Key: WGTCGJITGVEFIQ-SWACFGTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₂₀
• Molecular Weight: 780.60 g/mol
• Exact Mass: 780.11739328 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 2.40

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	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.33%	91.49%
CHEMBL3194	P02766	Transthyretin	96.15%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.85%	83.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.23%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.04%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.36%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.54%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.65%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.17%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.85%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.28%	92.50%

Plants that contains it

• Balanophora fungosa

Cross-Links

• PubChem: 163193770
• LOTUS: LTS0039769
• wikiData: Q105304913