[(7R,9S,10R,27S,28R)-15,16,17,20,21,33,34,35,38,39,42,43,44-tridecahydroxy-4,12,25,30,47-pentaoxo-5,8,11,26,29,40,48-heptaoxanonacyclo[20.17.9.03,37.07,28.010,27.013,18.019,24.031,36.041,46]octatetraconta-1(39),2,13,15,17,19,21,23,31,33,35,37,41,43,45-pentadecaen-9-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 0c6cd693-f8d5-4ce3-9cf9-169735cf2cb1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(7R,9S,10R,27S,28R)-15,16,17,20,21,33,34,35,38,39,42,43,44-tridecahydroxy-4,12,25,30,47-pentaoxo-5,8,11,26,29,40,48-heptaoxanonacyclo[20.17.9.03,37.07,28.010,27.013,18.019,24.031,36.041,46]octatetraconta-1(39),2,13,15,17,19,21,23,31,33,35,37,41,43,45-pentadecaen-9-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C4C(C(O2)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O4)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@H]4[C@H]([C@@H](O2)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O4)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)54)42(65)78-48-41-40-39-22(74-48)8-71-43(66)12-6-20(31(58)35(62)25(12)23-10(44(67)75-39)3-17(51)28(55)33(23)60)72-38-14(5-19(53)30(57)37(38)64)47(70)73-21-7-13(46(69)76-40)26(36(63)32(21)59)24-11(45(68)77-41)4-18(52)29(56)34(24)61/h1-7,22,39-41,48-64H,8H2/t22-,39-,40+,41-,48+/m1/s1
• InChI Key: KIEOSZVDQBDZNC-PSAZYJJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₀O₃₀
• Molecular Weight: 1086.70 g/mol
• Exact Mass: 1086.08218953 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: 2.80

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	98.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.87%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.42%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.70%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.60%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.86%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.17%	95.17%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.62%	95.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.19%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.18%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.97%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.83%	96.09%

Plants that contains it

• Stachyurus praecox

Cross-Links

• PubChem: 162857217
• LOTUS: LTS0130051
• wikiData: Q105141469