7,8,9,12,13,14,20,28,29,30,33,34,35-Tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

Details

• Internal ID: 8581bb0d-c31f-4eb2-9244-fa10246ed8ae
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
• SMILES (Canonical): C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2
• InChI Key: IYMHVUYNBVWXKH-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₄O₂₂
• Molecular Weight: 784.50 g/mol
• Exact Mass: 784.07592239 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 0.90

Synonyms

• 113866-64-1
• SCHEMBL15583169
• DTXSID401111652
• 2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-9,15,24,27-tetrone
• alpha-D-Glucopyranose cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]

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
CHEMBL244	P00742	Coagulation factor X	560 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.69%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.90%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.28%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.26%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.06%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.60%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.82%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.26%	90.71%

Plants that contains it

• Allocasuarina verticillata
• Alnus hirsuta
• Alnus japonica
• Alnus sieboldiana
• Camellia japonica
• Camellia oleifera
• Castanopsis fissa
• Eucalyptus viminalis
• Euphorbia thymifolia
• Hippophae rhamnoides
• Juglans regia
• Liquidambar formosana
• Melastoma dodecandrum
• Melastoma malabathricum
• Melastoma malabathricum subsp. normale
• Monochaetum multiflorum
• Platycarya strobilacea
• Pleroma semidecandrum
• Punica granatum
• Quercus aliena
• Quercus coccifera
• Rhoiptelea chiliantha
• Rosa laevigata
• Rubus chingii var. suavissimus
• Rubus lambertianus
• Rubus sanctus
• Schima wallichii
• Siphoneugena densiflora

Cross-Links

• PubChem: 492391
• LOTUS: LTS0221409
• wikiData: Q104169260