[(1S,19R,21S,22R,23S)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: dd51537d-ef8a-4b3b-877e-e61bb4b9bb3f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,19R,21S,22R,23S)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19+,22-,23+,27+/m1/s1
• InChI Key: TUSDEZXZIZRFGC-VWUIOQLHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂O₁₈
• Molecular Weight: 634.50 g/mol
• Exact Mass: 634.08061385 g/mol
• Topological Polar Surface Area (TPSA): 311.00 Ų
• XlogP: 0.10

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2392	P06746	DNA polymerase beta	158.5 nM	Potency	via Super-PRED
CHEMBL2362978	P43351	DNA repair protein RAD52 homolog	500 nM	IC50	via Super-PRED
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	50.1 nM	Potency	via Super-PRED
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	100 nM	Potency	via Super-PRED
CHEMBL2095202	P63316	Troponin, cardiac muscle	676.76 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.51%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.61%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.78%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL3194	P02766	Transthyretin	86.49%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.78%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.45%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.55%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.05%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.32%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

Plants that contains it

• Cunonia macrophylla
• Geranium pusillum
• Geranium thunbergii
• Pelargonium reniforme
• Phyllanthus emblica
• Punica granatum

Cross-Links

• PubChem: 154496377
• LOTUS: LTS0205222
• wikiData: Q105265005