(1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3-methoxyphenyl)-9-methoxy-5,27-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]-4,18,20-trioxaheptacyclo[17.7.1.02,17.03,14.05,13.07,12.021,26]heptacosa-2(17),3(14),7,9,11,15,21,23,25-nonaen-6-one

Details

• Internal ID: 2c429270-c523-4a43-ac2a-d8dde115ae63
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: (1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3-methoxyphenyl)-9-methoxy-5,27-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]-4,18,20-trioxaheptacyclo[17.7.1.02,17.03,14.05,13.07,12.021,26]heptacosa-2(17),3(14),7,9,11,15,21,23,25-nonaen-6-one
• InChI: InChI=1S/C56H64O31/c1-15-36(62)40(66)44(70)51(79-15)77-13-29-38(64)42(68)46(72)53(81-29)83-50-34-31-23(60)8-18(57)9-27(31)84-55(50,17-5-6-21(58)25(7-17)75-3)85-28-12-24(61)32-35-19-10-22(59)26(76-4)11-20(19)49(74)56(35,86-48(32)33(28)34)87-54-47(73)43(69)39(65)30(82-54)14-78-52-45(71)41(67)37(63)16(2)80-52/h5-12,15-16,29-30,34-47,50-54,57-73H,13-14H2,1-4H3/t15-,16-,29+,30+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-,54-,55+,56-/m0/s1
• InChI Key: OVYXILCWQDWEEQ-BKYKJRQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₆₄O₃₁
• Molecular Weight: 1233.10 g/mol
• Exact Mass: 1232.34315524 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: -4.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.74%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.46%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.51%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.32%	89.00%
CHEMBL4208	P20618	Proteasome component C5	90.82%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.25%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.50%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.37%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	84.92%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.70%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.23%	82.38%
CHEMBL1937	Q92769	Histone deacetylase 2	83.40%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.31%	92.94%
CHEMBL3194	P02766	Transthyretin	81.72%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.61%	94.42%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.24%	92.62%
CHEMBL1907	P15144	Aminopeptidase N	81.19%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%

Plants that contains it

• Kaempferia parviflora

Cross-Links

• PubChem: 163044019
• LOTUS: LTS0217968
• wikiData: Q105201698