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Aerugidiol

CAT: 0013-GTR19266471-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266471-01Size:1 mg
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Description
Aerugidiol is a natural sesquiterpene exhibiting inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) with an IC50 of 35.7 μM.
CAS Number
116425-35-5
Field of Research
Metabolism Research
Purity
99.94% (May vary between batches)
Smiles
O[C@]12[C@] (CC (=C (C) C) C (=O) C=C1C) ([C@@] (C) (O) CC2) [H]
Molecular Formula
C15H22O3
Molecular Weight
250.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aerugidiol

Aerugidiol has been reported in Curcuma zedoaria, Curcuma heyneana, and Curcuma aeruginosa with data available.

CAS Number116425-35-5
PubChem CID11776892
IUPAC Name(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
Molecular FormulaC15H22O3
Molecular Weight250.33
XLogP1.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity456
SMILES
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O
InChI
InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
InChIKey
IXQJBPRUTQTCMW-ILXRZTDVSA-N
Chemical Structure
2D Structure
2D structure of Aerugidiol
CAS: 116425-35-5
CID: 11776892
Formula: C15H22O3
MW: 250.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.33
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass250.15689456
Monoisotopic Mass250.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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