ANPDB

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Grandinin

Canonical Smiles	OCC1OC([C@@H]([C@@H]1O)O)(O)[C@H]1C2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OCC2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O
InChI	InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12?,13?,23-,27-,37?,38?,39?,40-,46?/m1/s1
InChIKey	GCEXRPOQEVIITL-XJDSPLDHSA-N
Formula	C₄₆H₃₄O₃₀
HBA	30
HBD	19
MW	1066.75
Rotatable Bonds	2
TPSA	525.1
LogP	-0.83
Number Rings	11
Number Aromatic Rings	5
Heavy Atom Count	76
Formal Charge	0
Fraction CSP3	0.24
Exact Mass	1066.11
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Melaleuca quinquenervia	Myrtaceae	Plantae	164942

Showing of synonyms

Moharram FA, Marzouk MS, et al. (2003). Polyphenols of Melaleuca quinquenervia leaves - pharmacological studies of grandinin. Phytotherapy Research,2003,17(7),767-773. [View] [PubMed]

Pubchem: 492392

Nmrshiftdb2: 60029232

CPRiL: 281389

SMILES: c1cccc(C(=O)OC2)c1c(cccc3)c3C(=O)OC(C(OC4=O)C(OC5=O)C(C6CCCO6)c7ccc8)C2OC(=O)c(cccc9)c9c(c4c1c8c57)ccc1

Level: 1

Mol. Weight: 1066.75 g/mol

SMILES: c12c3c4c5c(ccc4)c6c(cccc6)C(=O)OC7C(C(OC5=O)C(OC2=O)Cc1ccc3)OC(=O)c8c(cccc8)c9c(C(=O)OC7)cccc9

Level: 0

Mol. Weight: 1066.75 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1066.75 g/mol

Antioxidant

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7755
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7755