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Tomatidine

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Description
Tomatidine decreases inducible NO synthase and COX-2 expression through suppression of I-κBα phosphorylation, NF-κB nuclear translocation and JNK activation, which in turn inhibits c-jun phosphorylation and Oct-2 expression.
CAS Number
77-59-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
415.65
Molecular Formula
C₂₇H₄₅NO₂
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Tomatidine

Tomatidine is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, a 3beta-hydroxy steroid and an oxaspiro compound. It is a conjugate base of a tomatidine(1+). It derives from a hydride of a tomatidane.

CAS Number77-59-8
PubChem CID65576
IUPAC Name(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Molecular FormulaC27H45NO2
Molecular Weight415.7
XLogP6.2
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity696
SMILES
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
InChI
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
XYNPYHXGMWJBLV-VXPJTDKGSA-N
Chemical Structure
2D Structure
2D structure of Tomatidine
CAS: 77-59-8
CID: 65576
Formula: C27H45NO2
MW: 415.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass415.345029678
Monoisotopic Mass415.345029678
Topological Polar Surface Area41.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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