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1-Hydroxy-2-oxopomolic acid

CAT: 0931-TN2535Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2535Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
217466-37-0
Target
Fatty Acid Synthase, PPAR, transporter
Related Pathways
DNA Damage/DNA Repair, Metabolism
Bioactivity
1β-Hydroxy-2-oxopomolic acid inhibits adipocyte differentiation through downregulation of various adipocytokines by blocking PPARγ and C/EBPα expression.
Smiles
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O
Molecular Formula
C30H46O6
Molecular Weight
502.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Hydroxy-2-oxopomolic acid

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

CAS Number217466-37-0
PubChem CID10625284
IUPAC Name(1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular FormulaC30H46O6
Molecular Weight502.7
XLogP4.4
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count36
Formal Charge0
Complexity1030
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C(=O)[C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
InChIKey
VBLIMTVKFVIDFU-PAZRJNPVSA-N
Chemical Structure
2D Structure
2D structure of 1-Hydroxy-2-oxopomolic acid
CAS: 217466-37-0
CID: 10625284
Formula: C30H46O6
MW: 502.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.7
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass502.32943918
Monoisotopic Mass502.32943918
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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