[2-(3,4-dihydroxyphenyl)-6-[14-[3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-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-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 2f293dea-ab08-4aa4-a6a7-018acb88c495
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-6-[14-[3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-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-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C63H44O35/c64-21-2-1-14(3-22(21)65)54-32(94-58(86)15-4-24(67)43(75)25(68)5-15)11-17-31(93-54)12-23(66)37(42(17)74)40-39-41-38(51(83)53(85)52(39)84)36-20(10-30(73)47(79)50(36)82)62(90)98-57(56(40)97-63(41)91)55-33(95-59(87)16-6-26(69)44(76)27(70)7-16)13-92-60(88)18-8-28(71)45(77)48(80)34(18)35-19(61(89)96-55)9-29(72)46(78)49(35)81/h1-10,12,32-33,40,54-57,64-85H,11,13H2
• InChI Key: MQLIUKFQMHHBOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₄₄O₃₅
• Molecular Weight: 1361.00 g/mol
• Exact Mass: 1360.1663131 g/mol
• Topological Polar Surface Area (TPSA): 612.00 Ų
• XlogP: 4.50

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	99.95%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.44%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.67%	89.00%
CHEMBL2535	P11166	Glucose transporter	92.11%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	91.82%	96.37%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.80%	99.15%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL3194	P02766	Transthyretin	91.22%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.29%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.29%	95.17%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.97%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.39%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.77%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.16%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.31%	93.40%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.61%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.43%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.46%	85.14%

Plants that contains it

• Melastoma malabathricum

Cross-Links

• PubChem: 163059770
• LOTUS: LTS0081424
• wikiData: Q105170088