(1S,2S,20S,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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: 4524485b-0ecb-45f4-b8f3-f50d15e490d2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (1S,2S,20S,42S,46R)-46-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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
• SMILES (Canonical): C1C(C(OC2=C1C(=C(C(=C2)O)C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]4[C@H]5[C@@H]6[C@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23+,32+,48-,49+,50+,51-/m1/s1
• InChI Key: IGVSILAHFPDUTO-BBKCZMQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₃₈O₃₁
• Molecular Weight: 1206.90 g/mol
• Exact Mass: 1206.13970441 g/mol
• Topological Polar Surface Area (TPSA): 545.00 Ų
• XlogP: 3.00

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
CHEMBL1951	P21397	Monoamine oxidase A	99.81%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.78%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.43%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.19%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.22%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.02%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.98%	93.40%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.37%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL2535	P11166	Glucose transporter	85.14%	98.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.84%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.76%	94.00%

Plants that contains it

• Psidium guajava
• Quercus acutissima
• Quercus petraea
• Quercus suber

Cross-Links

• PubChem: 101676953
• LOTUS: LTS0171115
• wikiData: Q104401965