ANPDB

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Beta-D-glucopyranosiduronic acid

Canonical Smiles	O=C[C@]1(C)C(CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20?,21-,22-,23?,24+,25+,26-,27+,29-,32+,33+,34-,35-,36+/m1/s1
InChIKey	NUSHOJSYOLRGAX-ZIPQOKDHSA-N
Formula	C₃₆H₅₄O₁₀
HBA	8
HBD	5
MW	646.82
Rotatable Bonds	5
TPSA	170.82
LogP	4.33
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	46
Formal Charge	0
Fraction CSP3	0.86
Exact Mass	646.37
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Gypsophila capillaris	Caryophyllaceae	Plantae	1423385

Showing of synonyms

Elgamal MHA, Soliman HSM, et al. (1995). Isolation of triterpene saponins from Gypsophila capillaris. Phytochemistry,1995,38(6),1481-1485. [View] [PubMed]

Pubchem: 3086515

Nmrshiftdb2: 70103440

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 646.82 g/mol

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

Level: 0

Mol. Weight: 646.82 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 646.82 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Shikimate dehydrogenase (NADP(+))	P56119	AROE_HELPY	Helicobacter pylori	3	0.7116
Shikimate dehydrogenase (NADP(+))	P56119	AROE_HELPY	Helicobacter pylori	3	0.7116