ANPDB

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3-O-(2-O-sulfo-beta-D-glucopyranosyl)quinovic acid

Canonical Smiles	OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@]2(CC[C@@]2(C3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O
InChI	InChI=1S/C36H56O13S/c1-18-9-14-35(30(40)41)15-16-36(31(42)43)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)48-29-28(49-50(44,45)46)27(39)26(38)21(17-37)47-29/h7,18-19,21-29,37-39H,8-17H2,1-6H3,(H,40,41)(H,42,43)(H,44,45,46)/t18-,19+,21+,22?,23?,24+,25?,26+,27-,28+,29-,33+,34-,35+,36-/m1/s1
InChIKey	RKNKQQVWSSOFAI-OTMNEBLGSA-N
Formula	C₃₆H₅₆O₁₃S
HBA	10
HBD	6
MW	728.9
Rotatable Bonds	7
TPSA	217.35
LogP	3.81
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	50
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	728.34
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Zygophyllum geslini	Zygophyllaceae	Plantae	66651

Showing of synonyms

Smati D, Mitaine‐Offer A, et al. (2007). Ursane-Type Triterpene Saponins from Zygophyllum geslini. Helvetica Chimica Acta, 2007,90(4),712-719. [View]

No compound-protein relationship available.

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 728.9 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 728.9 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 728.9 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Xylose isomerase	P24300	XYLA_STRRU	Streptomyces rubiginosus	3	0.8190
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7508