(1R,2R,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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: b540fbef-3e72-4eb5-bbf7-ee704ee459a2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (1R,2R,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C4C5C6C(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)O)C1=CC(=C(C(=C1)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](OC2=C1C(=CC(=C2[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)O)C1=CC(=C(C(=C1)O)O)O)O
• InChI: InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2/t21-,22+,31-,47+,49+,50+,51-/m0/s1
• InChI Key: RAGDRWAJGDFGKH-QCRXFCAASA-N
• Popularity: 0 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	99.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.39%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.49%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.85%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.72%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.27%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.02%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.62%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.72%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.40%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.19%	96.09%
CHEMBL3820	P35557	Hexokinase type IV	84.10%	91.96%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.66%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.54%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.31%	85.11%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.19%	96.37%

Plants that contains it

• Psidium guajava
• Terminalia catappa

Cross-Links

• PubChem: 22834817
• LOTUS: LTS0188008
• wikiData: Q105232593