Octagalloylglucose

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9d98998e-8261-423f-aa70-2fdcd81a2396
Taxonomy	Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name	[(3S,4S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-1,2,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-1,7-bis(3,4,5-trihydroxyphenyl)heptan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(C(=O)C3=CC(=C(C(=C3)O)O)O)(C(C(=O)C4=CC(=C(C(=C4)O)O)O)(C(CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
SMILES (Isomeric)	C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)([C@](CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI	InChI=1S/C62H44O38/c63-17-59(97,51(89)19-3-28(66)44(82)29(67)4-19)61(53(91)21-7-32(70)46(84)33(71)8-21,99-57(95)24-13-38(76)49(87)39(77)14-24)62(54(92)22-9-34(72)47(85)35(73)10-22,100-58(96)25-15-40(78)50(88)41(79)16-25)60(52(90)20-5-30(68)45(83)31(69)6-20,98-56(94)23-11-36(74)48(86)37(75)12-23)55(93)42(80)18-1-26(64)43(81)27(65)2-18/h1-16,63-79,81-88,97H,17H2/t59-,60-,61+,62+/m0/s1
InChI Key	MQGVPIVRNZEEQV-VYARWGHWSA-N
Popularity	13 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₂H₄₄O₃₈
Molecular Weight	1397.00 g/mol
Exact Mass	1396.1510569 g/mol
Topological Polar Surface Area (TPSA)	707.00 Å²
XlogP	1.30

Synonyms

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SCHEMBL4801565

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.84%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL3194	P02766	Transthyretin	88.57%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.18%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.53%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.89%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.44%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Haematoxylum campechianum