(1R,2R,20R,37R,53S,54S,60S)-7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.334,54.241,44.02,20.05,10.011,16.023,28.033,57.037,53.039,52.042,51.043,48.037,60]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39(52),40,42(51),43(48),44,46-nonadecaene-4,17,22,36,50,56,59,61-octone

Details

• Internal ID: bc059425-3c77-44ec-9cad-9235609a0da0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1R,2R,20R,37R,53S,54S,60S)-7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.334,54.241,44.02,20.05,10.011,16.023,28.033,57.037,53.039,52.042,51.043,48.037,60]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39(52),40,42(51),43(48),44,46-nonadecaene-4,17,22,36,50,56,59,61-octone
• SMILES (Canonical): C1C2C(C3C4C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)OC55C(C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H]5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O[C@@]55[C@H](C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2/t14-,26+,27-,40-,44+,45+,54-/m1/s1
• InChI Key: IVKFUZPXWZMSIV-RIUNSDFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₂₈O₃₂
• Molecular Weight: 1188.80 g/mol
• Exact Mass: 1188.0563687 g/mol
• Topological Polar Surface Area (TPSA): 534.00 Ų
• XlogP: 1.60

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	99.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.25%	91.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	94.75%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.34%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.68%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.49%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.56%	93.03%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.26%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.62%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	87.21%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.88%	89.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.69%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.22%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.35%	91.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.96%	91.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.44%	96.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.16%	94.42%

Plants that contains it

• Castanea crenata

Cross-Links

• PubChem: 163020885
• LOTUS: LTS0059967
• wikiData: Q105121083