7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-(2,3,4,5-tetrahydroxyoxan-2-yl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

Details

• Internal ID: 75270bef-088f-4230-8eb7-636b96e129ef
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(2,3,4,5-tetrahydroxyoxan-2-yl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
• SMILES (Canonical): C1C(C(C(C(O1)(C2C3C4C5C(COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C(=C9O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)(C2C3C4C5C(COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C(=C9O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
• InChI: InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12(50)4-72-46/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2
• InChI Key: ZVFDKYBWZMATCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₃₄O₃₀
• Molecular Weight: 1066.70 g/mol
• Exact Mass: 1066.11348966 g/mol
• Topological Polar Surface Area (TPSA): 525.00 Ų
• XlogP: -1.10

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	99.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.28%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.60%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.72%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.67%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.83%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.64%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.68%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.60%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL4530	P00488	Coagulation factor XIII	81.24%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.18%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.07%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.34%	97.21%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.28%	85.11%

Plants that contains it

• Castanea mollissima
• Lagerstroemia speciosa
• Melaleuca leucadendra
• Psidium guajava
• Quercus alba
• Quercus petraea
• Quercus robur
• Quercus suber
• Syzygium aqueum
• Syzygium grande

Cross-Links

• PubChem: 14428075
• LOTUS: LTS0228955
• wikiData: Q104390731