(10R,11R)-10-[(10R,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione

Details

• Internal ID: 9a1ab3bf-18ad-46a8-a6c9-5e82548e1856
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: (10R,11R)-10-[(10R,11R)-11-[(S)-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
• SMILES (Canonical): C1C(C(OC2=C1C(=C(C(=C2)O)C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]([C@@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)[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)O)O)O)C9=CC(=C(C=C9)O)O)O
• InChI: InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2/t24-,25+,41-,42+,43+,44+,45-/m0/s1
• InChI Key: CAHWVGJOCMGFBC-MJUVSYFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₃₈O₂₈
• Molecular Weight: 1074.80 g/mol
• Exact Mass: 1074.15496055 g/mol
• Topological Polar Surface Area (TPSA): 499.00 Ų
• XlogP: 2.00

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	99.83%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.60%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.62%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	90.17%	96.37%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.79%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.77%	93.40%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.61%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.37%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.34%	98.75%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 162934648
• LOTUS: LTS0188106
• wikiData: Q104951383