(10R,11S)-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-11-[(10S,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde

Details

• Internal ID: e9343fde-bbfd-4bd5-aa15-050a1ea79bbb
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (10R,11S)-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-11-[(10S,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
• SMILES (Canonical): C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O
• SMILES (Isomeric): C1[C@@H]([C@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@H]8[C@@H](OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O
• InChI: InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2/t15-,16-,39-,40+/m0/s1
• InChI Key: SKNLUADAGHCXKF-OGMSSRDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₂₈O₃₀
• Molecular Weight: 1084.70 g/mol
• Exact Mass: 1084.06653947 g/mol
• Topological Polar Surface Area (TPSA): 519.00 Ų
• XlogP: 1.50

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	98.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.27%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.99%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.45%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.98%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.57%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.54%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.25%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL3194	P02766	Transthyretin	84.16%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.02%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.60%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	80.89%	89.63%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.80%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.65%	98.11%

Plants that contains it

• Punica granatum

Cross-Links

• PubChem: 154497312
• LOTUS: LTS0087781
• wikiData: Q105254934