[(10R,11S)-3,4,5,17,18,19,22,23,34,35-decahydroxy-10,11-dimethyl-8,14,26,31-tetraoxo-10-[(1S)-1-[(3R,4R)-4,5,6,7-tetrahydroxy-3-methyl-1-oxo-4H-isochromen-3-yl]-1-(3,4,5-trihydroxybenzoyl)oxyethyl]-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-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 1c4d6233-94f2-47fa-b779-5233a97839e2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S)-3,4,5,17,18,19,22,23,34,35-decahydroxy-10,11-dimethyl-8,14,26,31-tetraoxo-10-[(1S)-1-[(3R,4R)-4,5,6,7-tetrahydroxy-3-methyl-1-oxo-4H-isochromen-3-yl]-1-(3,4,5-trihydroxybenzoyl)oxyethyl]-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-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1(COC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)OC1(C)C(C)(C8(C(C9=C(C(=C(C=C9C(=O)O8)O)O)O)O)C)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• SMILES (Isomeric): C[C@@]1(COC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O[C@@]1(C)[C@](C)([C@]8([C@@H](C9=C(C(=C(C=C9C(=O)O8)O)O)O)O)C)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• InChI: InChI=1S/C59H42O34/c1-56(90-49(80)13-5-18(60)34(67)19(61)6-13)12-87-51(82)15-9-22(64)36(69)39(72)25(15)28-32-30-31-33(55(86)89-46(30)44(77)42(28)75)29(43(76)45(78)47(31)88-54(32)85)26-16(10-23(65)37(70)40(26)73)53(84)93-58(56,3)59(4,92-50(81)14-7-20(62)35(68)21(63)8-14)57(2)48(79)27-17(52(83)91-57)11-24(66)38(71)41(27)74/h5-11,48,60-79H,12H2,1-4H3/t48-,56+,57-,58-,59+/m1/s1
• InChI Key: AZBTYCNYKJMLCX-FAOOYVDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₄₂O₃₄
• Molecular Weight: 1294.90 g/mol
• Exact Mass: 1294.1557484 g/mol
• Topological Polar Surface Area (TPSA): 589.00 Ų
• XlogP: 3.10

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	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.72%	89.34%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.60%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.49%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.91%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.59%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.08%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.58%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.77%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.90%	91.07%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.87%	85.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.42%	83.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%

Plants that contains it

• Punica granatum

Cross-Links

• PubChem: 162851938
• LOTUS: LTS0072488
• wikiData: Q104921588