CID 11766372

Details

• Internal ID: 036b7527-1902-429d-b2c2-4628d4636763
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41?/m1/s1
• InChI Key: JCGHAEBIBSEQAD-WZASNERQSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₆
• Molecular Weight: 938.70 g/mol
• Exact Mass: 938.10253106 g/mol
• Topological Polar Surface Area (TPSA): 444.00 Ų
• XlogP: 2.40

Synonyms

• D0E6SO
• BDBM50269544
• [(10R,11S,12R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL244	P00742	Coagulation factor X	210 nM; 210 nM	IC50; IC50	via Super-PRED; PMID: 9834152

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.64%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.47%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.67%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.24%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.71%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.70%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.63%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL3194	P02766	Transthyretin	84.07%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.37%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.82%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.63%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.19%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.99%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.47%	95.17%

Plants that contains it

• Betula pubescens
• Camellia japonica
• Camellia oleifera
• Camptotheca acuminata
• Coriaria japonica
• Cornus officinalis
• Corylus heterophylla
• Cuphea hyssopifolia
• Eucalyptus nitens
• Eucalyptus viminalis
• Euphorbia tirucalli
• Geum calthifolium
• Juglans regia
• Liquidambar formosana
• Loropetalum chinense
• Melaleuca leucadendra
• Myriophyllum spicatum
• Psidium guajava
• Quercus coccifera
• Quercus robur
• Rosa roxburghii
• Rosa rugosa
• Sanguisorba officinalis
• Schima wallichii
• Syzygium aromaticum
• Tellima grandiflora

Cross-Links

• PubChem: 11766372
• NPASS: NPC261411
• ChEMBL: CHEMBL510512
• LOTUS: LTS0271450
• wikiData: Q104390902