[(10S,11S,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-[(E)-3-phenylprop-2-enoyl]oxy-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: ed9fb060-1668-443c-a1a6-9f55dd8fe12c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10S,11S,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-[(E)-3-phenylprop-2-enoyl]oxy-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=CC=C3)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=CC=C3)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/C36H28O19/c37-17-8-14(9-18(38)25(17)42)33(48)55-32-30(47)36(53-22(41)7-6-13-4-2-1-3-5-13)52-21-12-51-34(49)15-10-19(39)26(43)28(45)23(15)24-16(35(50)54-31(21)32)11-20(40)27(44)29(24)46/h1-11,21,30-32,36-40,42-47H,12H2/b7-6+/t21-,30-,31+,32+,36+/m1/s1
• InChI Key: ACLODADGYGHFBZ-BJDCAVKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₁₉
• Molecular Weight: 764.60 g/mol
• Exact Mass: 764.12247866 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: 2.70

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	99.52%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.96%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.13%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.24%	89.00%
CHEMBL3194	P02766	Transthyretin	93.64%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.51%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.54%	93.99%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.44%	91.71%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	85.85%	98.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.16%	95.50%
CHEMBL4208	P20618	Proteasome component C5	84.75%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.55%	95.64%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.19%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.56%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%

Plants that contains it

• Balanophora fungosa

Cross-Links

• PubChem: 163187872
• LOTUS: LTS0178652
• wikiData: Q104909170