[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)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-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

Details

• Internal ID: f6da3137-051f-4035-986e-2c096a8969f1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)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-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
• 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(=C6C7=C5C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=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)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(66)78-48-37(65)41(38-19(73-48)7-72-43(67)9-3-15(51)28(56)32(60)20(9)21-10(44(68)74-38)4-16(52)29(57)33(21)61)77-45(69)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(70)75-40(25)36(64)35(24)63)6-18(54)31(59)39(23)76-47(26)71/h1-6,19,37-38,41,48-65H,7H2/t19-,37-,38-,41-,48+/m1/s1
• InChI Key: XELJXAUWYMOREZ-YCVVSIEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₀O₃₀
• Molecular Weight: 1086.70 g/mol
• Exact Mass: 1086.08218953 g/mol
• Topological Polar Surface Area (TPSA): 511.00 Ų
• XlogP: 2.00

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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.26%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.56%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.24%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.99%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.58%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.42%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.53%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.95%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.92%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.33%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.99%	94.42%
CHEMBL230	P35354	Cyclooxygenase-2	87.93%	89.63%
CHEMBL3194	P02766	Transthyretin	86.74%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.78%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.93%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.60%	83.57%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.95%	97.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.86%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.58%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 16146721
• LOTUS: LTS0218164
• wikiData: Q105326417