[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-12-(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

Details

• Internal ID: d6353535-770e-4a2d-910e-8550a2c48cfe
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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)O)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(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)O)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(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2
• InChI Key: YKDNTEQLKGYZHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₂
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.09157245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 1.20

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	99.24%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.28%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.88%	96.00%
CHEMBL3194	P02766	Transthyretin	85.05%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.19%	97.21%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.09%	94.42%
CHEMBL340	P08684	Cytochrome P450 3A4	81.97%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.40%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.26%	92.62%

Plants that contains it

• Allocasuarina verticillata
• Alnus hirsuta
• Alnus sieboldiana
• Coriaria japonica
• Cornus officinalis
• Eucalyptus alba
• Eucalyptus camaldulensis subsp. camaldulensis
• Eucalyptus globulus
• Eucalyptus viminalis
• Euphorbia humifusa
• Euphorbia prostrata
• Euphorbia thymifolia
• Geranium collinum
• Hippophae rhamnoides
• Juglans regia
• Liquidambar formosana
• Loropetalum chinense
• Oenothera laciniata
• Paeonia lactiflora
• Quercus suber
• Rosa gallica
• Rosa rugosa
• Schima wallichii
• Stachyurus praecox
• Syzygium aromaticum
• Tamarix parviflora
• Tellima grandiflora
• Terminalia catappa
• Woodfordia fruticosa

Cross-Links

• PubChem: 5153915
• LOTUS: LTS0159314
• wikiData: Q105349621