ANPDB

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Staudtianoside D

Canonical Smiles	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CCC1[C@@]2(O)C[C@@H]2[C@]3([C@]1(C)C[C@H]1O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@@H]1[C@@H]3O)O2)O
InChI	InChI=1S/C29H38O11/c1-24-6-4-17-25(2)10-16-21(38-23-29(39-16)18(5-8-34-23)36-13-37-29)22(31)28(25)19(40-28)11-26(17,32)27(24,33)7-3-15(24)14-9-20(30)35-12-14/h9,15-19,21-23,31-33H,3-8,10-13H2,1-2H3/t15-,16-,17?,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+/m1/s1
InChIKey	QONLKJLZYGWFKY-UCPWASJVSA-N
Formula	C₂₉H₃₈O₁₁
HBA	11
HBD	3
MW	562.61
Rotatable Bonds	1
TPSA	145.67
LogP	0.67
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	40
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	562.24
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)CCC3C4CC7C(C5)OC8C9(O7)C(CCO8)OCO9

Level: 1

Mol. Weight: 562.61 g/mol

SMILES: C123C(O3)CC4C5C(CCC5)CCC4C1CC6C(C2)OC7C8(O6)C(CCO7)OCO8

Level: 0

Mol. Weight: 562.61 g/mol

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 562.61 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7635
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7261