(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

Details

• Internal ID: e2e2bdf9-61f0-4459-b2d7-caa04c5199ac
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• InChI: InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2/t20-,22+,31+,48-,49+,50+,51-/m1/s1
• InChI Key: YRBMKGMWALNDRF-IFJDGRBTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₃₈O₃₂
• Molecular Weight: 1222.90 g/mol
• Exact Mass: 1222.1346190 g/mol
• Topological Polar Surface Area (TPSA): 566.00 Ų
• XlogP: 2.60

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	99.50%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.09%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.32%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.59%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.82%	99.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.73%	96.37%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.49%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.94%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.74%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.12%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.38%	98.75%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.32%	96.11%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.46%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.78%	93.03%

Plants that contains it

• Psidium guajava
• Quercus petraea

Cross-Links

• PubChem: 101676954
• LOTUS: LTS0085134
• wikiData: Q105352715