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Adenanthin

CAT: 0013-GTR19201933-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201933-02Size:10 mg
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Description
Adenanthin is a natural compound that inhibits thiol-dependent antioxidant enzymes. This activity allows it to impair human natural killer (NK) cell effector functions, making it a useful research tool for studying redox biology in immunology and cancer research, both in vitro and in vivo.
CAS Number
111917-59-0
Smiles
O=C ([C@] ([C@H]1OC (C) =O) (C2) [C@]3 ([H]) [C@]4 (C) [C@@H] (OC (C) =O) C[C@H] (O) C (C) (C) [C@@]4 ([H]) C1=O) C ([C@]2 ([H]) C[C@@H]3OC (C) =O) =C
Molecular Formula
C26H34O9
Molecular Weight
490.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adenanthin

(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-bis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl acetate has been reported in Isodon calcicola, Isodon nervosus, and other organisms with data available.

CAS Number111917-59-0
PubChem CID15011073
IUPAC Name[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular FormulaC26H34O9
Molecular Weight490.5
XLogP1.8
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity1030
SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
InChI
InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1
InChIKey
WQVYSFSBBFDGRG-FYHXSELJSA-N
Chemical Structure
2D Structure
2D structure of Adenanthin
CAS: 111917-59-0
CID: 15011073
Formula: C26H34O9
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass490.22028266
Monoisotopic Mass490.22028266
Topological Polar Surface Area133 Ų
Heavy Atom Count35
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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