(14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

Details

• Internal ID: c0b88042-c541-4cb3-bc2e-667d31374655
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]4[C@@H](OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23-,30+,41-,43-,44+,45+/m1/s1
• InChI Key: VFRPPNXPLILJQH-QPARPIKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₃₆O₂₇
• Molecular Weight: 1056.80 g/mol
• Exact Mass: 1056.14439587 g/mol
• Topological Polar Surface Area (TPSA): 479.00 Ų
• XlogP: 2.10

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	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.43%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.29%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.38%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.63%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.60%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.68%	85.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.51%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.74%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.31%	97.31%
CHEMBL4530	P00488	Coagulation factor XIII	81.79%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.78%	90.00%
CHEMBL3194	P02766	Transthyretin	81.77%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.56%	96.37%
CHEMBL2535	P11166	Glucose transporter	80.81%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.31%	93.40%
CHEMBL4040	P28482	MAP kinase ERK2	80.04%	83.82%

Plants that contains it

• Camellia japonica

Cross-Links

• PubChem: 163187403
• LOTUS: LTS0069537
• wikiData: Q105285550