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Plectranthoic Acid

CAT: 0931-T68628-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T68628-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82373-96-4
Target
Others
Related Pathways
Others
Bioactivity
Plectranthoic Acid is an activator of AMPK which induces apoptotic death in prostate cancer cells.
Smiles
C[C@]12[C@@]3(C)C([C@@]4([C@@](C)(CC3)CC[C@@H](C)[C@@H]4C(O)=O)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(C)[C@H](O)CC5)[H])[H]
Molecular Formula
C30H48O3
Molecular Weight
456.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 154731119

(1S,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid has been reported in Isodon rugosus with data available.

CAS Number82373-96-4
PubChem CID154731119
IUPAC Name(1S,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid
Molecular FormulaC30H48O3
Molecular Weight456.7
XLogP7.7
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity874
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@H]2[C@H]1C(=O)O)C)C
InChI
InChI=1S/C30H48O3/c1-18-10-13-27(4)16-17-29(6)19(24(27)23(18)25(32)33)8-9-21-28(5)14-12-22(31)26(2,3)20(28)11-15-30(21,29)7/h8,18,20-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23+,24+,27-,28+,29-,30-/m1/s1
InChIKey
FGVWTUYHPXJYGT-GESUWCJVSA-N
Chemical Structure
2D Structure
2D structure of CID 154731119
CAS: 82373-96-4
CID: 154731119
Formula: C30H48O3
MW: 456.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP37.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass456.36034539
Monoisotopic Mass456.36034539
Topological Polar Surface Area57.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity874
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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