[2,3-dihydroxy-5-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 3abcebf3-6461-46ca-944f-a7e4fb37aad0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [2,3-dihydroxy-5-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@@H]8C(=CC(=O)[C@@](C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C48H32O31/c49-16-1-10(2-17(50)29(16)56)40(63)73-22-4-11(3-18(51)30(22)57)41(64)78-46-39-38-36(75-45(68)15-8-24(55)48(71)47(69,70)28(15)27-14(44(67)77-39)7-21(54)33(60)37(27)79-48)23(74-46)9-72-42(65)12-5-19(52)31(58)34(61)25(12)26-13(43(66)76-38)6-20(53)32(59)35(26)62/h1-8,23,28,36,38-39,46,49-54,56-62,69-71H,9H2/t23-,28+,36-,38+,39-,46+,48+/m1/s1
• InChI Key: ODVFOVBUUVJYNY-SQPNUZJNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₁
• Molecular Weight: 1104.70 g/mol
• Exact Mass: 1104.09275422 g/mol
• Topological Polar Surface Area (TPSA): 517.00 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:

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	99.46%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.70%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.75%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.67%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.30%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.91%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.16%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL3194	P02766	Transthyretin	85.64%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.43%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.23%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.34%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.06%	95.78%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.78%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.46%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.05%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.79%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.76%	94.42%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.06%	85.31%

Plants that contains it

• Macaranga tanarius
• Spondias mombin

Cross-Links

• PubChem: 162880251
• LOTUS: LTS0231631
• wikiData: Q105190063