ANPDB

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Silphioside G

Canonical Smiles	OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C42H68O13/c1-37(2)14-16-42(36(51)55-35-33(50)31(48)29(46)24(20-44)53-35)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-50H,9-20H2,1-7H3/t22?,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,39-,40+,41+,42-/m0/s1
InChIKey	LKYABSOYLMWGQR-VXDVIXJWSA-N
Formula	C₄₂H₆₈O₁₃
HBA	13
HBD	8
MW	780.99
Rotatable Bonds	6
TPSA	215.83
LogP	2.32
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	55
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	780.47
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Salsola imbricata	Chenopodiaceae	Plantae	1194693

Showing of synonyms

Hamed AI, Masullo M, et al. (2011). Triterpene saponins from Salsola imbricata. Phytochemistry Letters,2011,4(3),353-356. [View]

Nmrshiftdb2: 70052231

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 780.99 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 780.99 g/mol

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

Level: 1

Mol. Weight: 780.99 g/mol

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

Level: 0

Mol. Weight: 780.99 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 780.99 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8629
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8629