ANPDB

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Staudtianoside B

Canonical Smiles	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)C1[C@@]2(O)C[C@@H]2[C@]3([C@]1(C)C[C@H]1O[C@@]45OCO[C@@H]4C=CO[C@H]5O[C@@H]1[C@@H]3O)O2)O
InChI	InChI=1S/C29H34O13/c1-24-8-14-19(40-23-29(41-14)15(4-6-36-23)38-11-39-29)22(33)28(24)16(42-28)9-26(34)20(24)18(31)21(32)25(2)13(3-5-27(25,26)35)12-7-17(30)37-10-12/h4,6-7,13-16,18-20,22-23,31,33-35H,3,5,8-11H2,1-2H3/t13-,14-,15-,16-,18+,19+,20?,22+,23+,24-,25+,26+,27-,28+,29+/m1/s1
InChIKey	LTHNUDAASLXDAQ-LKCBDDPXSA-N
Formula	C₂₉H₃₄O₁₃
HBA	13
HBD	4
MW	590.58
Rotatable Bonds	1
TPSA	182.97
LogP	-1.06
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.79
Exact Mass	590.2
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Salacia staudtiana	Celastraceae	Plantae	662028

Showing of synonyms

Kamtcha DW, Tene M, et al. (2018). Cardenolides from the stem bark of Salacia staudtiana.. Fitoterapia,2018, 127, 402-409. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1OC(=O)C=C1C(CC2)C(C2C3CC(C456)O6)C(=O)CC3C4CC7C(C5)OC8C9(O7)C(C=CO8)OCO9

Level: 1

Mol. Weight: 590.58 g/mol

SMILES: C123C(O3)CC4C5C(CCC5)C(=O)CC4C1CC6C(C2)OC7C8(O6)C(C=CO7)OCO8

Level: 0

Mol. Weight: 590.58 g/mol

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 590.58 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7680
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7049