ANPDB

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Sitosteryl-O-beta-D-glucopyranoside

Canonical Smiles	CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25?,26-,27?,28?,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChIKey	NPJICTMALKLTFW-BCVUSQGESA-N
Formula	C₃₅H₆₀O₆
HBA	6
HBD	4
MW	576.86
Rotatable Bonds	9
TPSA	99.38
LogP	5.85
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	41
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	576.44
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Trichilia gilgiana	Meliaceae	Plantae	2709000

Showing of synonyms

Kowa TK, Tchokouaha LRY, et al. (2020). Antileishmanial and cytotoxic activities of a new limonoid and a new phenyl alkene from the stem bark of Trichilia gilgiana (Meliaceae).. Natural product research,2020, 34(22), 3182-3188. [View] [PubMed]

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 576.86 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 576.86 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 576.86 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7829
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.7652