CID 16174447

Details

• Internal ID: 6c04ed95-a787-4c3c-aa04-e5d38f3ce613
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• 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(C8=C(C=C7C(=O)O1)OC9=C(C(=C(C=C9C(=O)O8)O)O)O)O)O)O)O
• SMILES (Isomeric): 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(C8=C(C=C7C(=O)O1)OC9=C(C(=C(C=C9C(=O)O8)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)57)42(65)76-40-39-26(73-48(78-44(67)13-5-21(53)31(59)22(54)6-13)41(40)77-43(66)12-3-19(51)30(58)20(52)4-12)10-71-45(68)15-9-25-38(74-47(70)16-8-24(56)33(61)36(64)37(16)72-25)35(63)28(15)27-14(46(69)75-39)7-23(55)32(60)34(27)62/h1-9,26,39-41,48-64H,10H2
• InChI Key: VCWZZBZQRXILFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₀
• Molecular Weight: 1088.70 g/mol
• Exact Mass: 1088.09783960 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: 3.10

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.00%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.40%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.61%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.70%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.58%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.96%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.23%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.29%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.90%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.43%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.61%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.93%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.78%	92.50%

Plants that contains it

• Euphorbia prostrata

Cross-Links

• PubChem: 16174447
• LOTUS: LTS0247964
• wikiData: Q105284014