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Actein

CAT: 0013-GTR19155641-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155641-05Size:5 mg
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Description
Actein has a stimulatory effect on osteoblastic bone formation or has potential activity against osteoporosis, it also can prevent oxidative damage to osteoblasts in osteoporotic patients. Actein's ability to pathways involved in lipid disorders and carcinogenesis may make it a new agent for preventing and treating these major disorders, it has been shown to inhibit the proliferation of human breast cancer cells, by altering the activity of the ER IP3 receptor and Na, K-ATPase, inducing calcium release and modulating the NF-kB and MEK pathways.
CAS Number
18642-44-9
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (147.75 mM)
Smiles
C[C@H] (C[C@] ([C@@H]1O[C@@]11C) (O[C@@H]1O) O[C@H]1C2) [C@@H]1[C@@] (C) ([C@@H] (C1) OC (C) =O) [C@]2 (C) [C@H] (CC2) [C@]1 (C1) [C@@]1 (CC1) [C@@H]2C (C) (C) [C@H]1O[C@@H] ([C@@H] ([C@H]1O) O) OC[C@H]1O
Molecular Formula
C37H56O11
Molecular Weight
676.9
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Actein

Actein is a triterpenoid. It has a role as a metabolite.

CAS Number18642-44-9
PubChem CID10032468
IUPAC Name[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Molecular FormulaC37H56O11
Molecular Weight676.8
XLogP3.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count48
Formal Charge0
Complexity1390
SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
InChIKey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Chemical Structure
2D Structure
2D structure of Actein
CAS: 18642-44-9
CID: 10032468
Formula: C37H56O11
MW: 676.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.8
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass676.38226260
Monoisotopic Mass676.38226260
Topological Polar Surface Area157 Ų
Heavy Atom Count48
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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