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Echitamine chloride

CAT: 0931-T75645-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T75645-02Size:50 mg
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CAS Number
6878-36-0
Target
Others, Apoptosis
Related Pathways
Others, Apoptosis
Bioactivity
Echitamine chloride, the predominant monoterpene indole alkaloid found in Alstonia scholaris, exhibits significant anti-tumor activity by inducing DNA fragmentation and apoptosis. Furthermore, it effectively inhibits pancreatic lipase, with an inhibition concentration (IC 50) of 10.92 μM [1] [2].
Smiles
C(OC)(=O)[C@@]1(CO)[C@]23[C@]4([N@@+](C)(CC2)C\C(=C\C)\[C@@]1(C[C@@H]4O)[H])NC=5C3=CC=CC5.[Cl-]
Molecular Formula
C22H29ClN2O4
Molecular Weight
420.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Echitamine Chloride
CAS Number6878-36-0
PubChem CID131633388
IUPAC Namemethyl (1S,9R,10S,12S,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride
Molecular FormulaC22H29ClN2O4
Molecular Weight420.9
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity740
SMILES
C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C.[Cl-]
InChI
InChI=1S/C22H29N2O4.ClH/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3;/h4-8,16,18,23,25-26H,9-13H2,1-3H3;1H/q+1;/p-1/b14-4-;/t16-,18-,20-,21-,22-,24-;/m0./s1
InChIKey
QYXFKPCRGWUWAM-CPPNUAKTSA-M
Chemical Structure
2D Structure
2D structure of Echitamine Chloride
CAS: 6878-36-0
CID: 131633388
Formula: C22H29ClN2O4
MW: 420.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass420.1815851
Monoisotopic Mass420.1815851
Topological Polar Surface Area78.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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MBS5817560Echitamine chloride
HY-N3797AEchitamine (chloride)
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3121825Cupric chloride (Copper chloride)
sc-279274Lithium chloride-potassium chloride
TRC-B188800-5GPhenylacetyl Chloride(Benzeneacetyl Chloride)
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3125490Tin chloride (stannous chloride)
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