2-[[(1R,7R,8S,26R,28R,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxymethyl]prop-2-enenitrile

Details

• Internal ID: 8768e770-facd-4e1b-a1b4-6a1809e248d4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(1R,7R,8S,26R,28R,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxymethyl]prop-2-enenitrile
• SMILES (Canonical): C=C(COC1C2C3C(C(O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O2)O)O)(O)O)O)C#N
• SMILES (Isomeric): C=C(CO[C@H]1[C@H]2[C@@H]3[C@@H]([C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=O)[C@]7(C([C@@H]6C8=C(O7)C(=C(C=C8C(=O)O2)O)O)(O)O)O)C#N
• InChI: InChI=1S/C38H27NO23/c1-9(6-39)7-57-36-31-30-28(59-35(52)13-5-18(43)38(55)37(53,54)22(13)21-12(34(51)61-31)4-16(42)25(46)29(21)62-38)17(58-36)8-56-32(49)10-2-14(40)23(44)26(47)19(10)20-11(33(50)60-30)3-15(41)24(45)27(20)48/h2-5,17,22,28,30-31,36,40-42,44-48,53-55H,1,7-8H2/t17-,22+,28-,30+,31-,36-,38+/m1/s1
• InChI Key: CCIHZFMRYZSRTN-TWWAIRJUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₂₇NO₂₃
• Molecular Weight: 865.60 g/mol
• Exact Mass: 865.09738611 g/mol
• Topological Polar Surface Area (TPSA): 396.00 Ų
• XlogP: -1.10

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	99.71%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.25%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	93.81%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.48%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.45%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.43%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.92%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.92%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.48%	91.49%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.31%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.63%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.15%	96.00%

Plants that contains it

• Vernicia fordii

Cross-Links

• PubChem: 162897153
• LOTUS: LTS0102904
• wikiData: Q104953359