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2-Hydroxyalbrassitriol

CAT: 0931-T75503-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T75503-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1176586-98-3
Target
Cholinesterase (ChE), Others
Related Pathways
Neuroscience, Others
Bioactivity
2-Hydroxyalbrassitriol (Compound 6) is an AChE inhibitor with an IC50 of 35.97 μM [1].
Smiles
C[C@@]12[C@](CO)(O)C(C)=C[C@H](O)[C@]1(C(C)(C)C[C@H](O)C2)[H]
Molecular Formula
C15H26O4
Molecular Weight
270.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Hydroxyalbrassitriol
CAS Number1176586-98-3
PubChem CID38347146
IUPAC Name(1S,4R,4aS,6S,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4,6-triol
Molecular FormulaC15H26O4
Molecular Weight270.36
XLogP0.2
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity403
SMILES
CC1=C[C@@H]([C@@H]2[C@@]([C@]1(CO)O)(C[C@H](CC2(C)C)O)C)O
InChI
InChI=1S/C15H26O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10-12,16-19H,6-8H2,1-4H3/t10-,11-,12-,14-,15+/m0/s1
InChIKey
JEWSHOQOBHUAFF-ZCRGAIPPSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxyalbrassitriol
CAS: 1176586-98-3
CID: 38347146
Formula: C15H26O4
MW: 270.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.36
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass270.18310931
Monoisotopic Mass270.18310931
Topological Polar Surface Area80.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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