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(24R)-24-ethyl-7alpha-hydroperoxycholest-5-en-3-O-beta-D-glucopyranoside

Canonical Smiles	CC[C@@H](C(C)C)CCC([C@H]1CCC2[C@]1(C)CCC1C2[C@H](OO)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)C
InChI	InChI=1S/C35H60O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)43-40)41-33-32(39)31(38)30(37)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20?,21-,23+,24-,25?,26?,27-,28?,29?,30-,31?,32+,33-,34+,35-/m1/s1
InChIKey	TVMIRYSHXMVYGP-FKTMTDDQSA-N
Formula	C₃₅H₆₀O₈
HBA	8
HBD	5
MW	608.86
Rotatable Bonds	10
TPSA	128.84
LogP	5.32
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	43
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	608.43
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Galium brunneum	Rubiaceae	Plantae	25168

Showing of synonyms

Smadi A, Bitam F, et al. (2020). Chemical constituents of the aerial parts of Algerian Galium brunneum:Isolation of new hydroperoxy sterol glucosyl derivatives. Phytochemistry Letters, 2020, 38, 39-45. [View]

No compound-protein relationship available.

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 608.86 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 608.86 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 608.86 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7248
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7197