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Grayanotoxin I

CAT: 0931-TN4165-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4165-01Size:1 mg
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CAS Number
4720-09-6
Target
Others, Sodium Channel
Related Pathways
Others, Membrane transporter/Ion channel
Bioactivity
Grayanotoxin I is a natural product for research related to life sciences. The catalog number is TN4165 and the CAS number is 4720-09-6.
Smiles
O(C(C)=O)[C@H]1[C@@]23[C@]([C@@](C)(O)[C@]4([C@](O)([C@H](O)C2)C(C)(C)[C@@H](O)C4)[H])(CC[C@]1([C@](C)(O)C3)[H])[H]
Molecular Formula
C22H36O7
Molecular Weight
412.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Grayanotoxin I

Grayanotoxin I is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a metabolite, an antihypertensive agent, a phytotoxin and a neuromuscular agent. It is a tertiary alcohol, a secondary alcohol, a pentol, an acetate ester and a tetracyclic diterpenoid. It derives from a hydride of a grayanotoxane.

CAS Number4720-09-6
PubChem CID9548612
IUPAC Name[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Molecular FormulaC22H36O7
Molecular Weight412.5
XLogP0.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity724
SMILES
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey
NXCYBYJXCJWMRY-VGBBEZPXSA-N
Chemical Structure
2D Structure
2D structure of Grayanotoxin I
CAS: 4720-09-6
CID: 9548612
Formula: C22H36O7
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP30.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass412.24610348
Monoisotopic Mass412.24610348
Topological Polar Surface Area127 Ų
Heavy Atom Count29
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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