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Cadambine

CAT: 0804-HY-N9572Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N9572Size:1 mg
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Description
Cadambine is a monoterpenoid gluco-indole alkaloid that can be isolated from Nauclea cadamba[1].
CAS Number
54422-49-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cadambine.html
Solubility
10 mM in DMSO
Smiles
O=C(C([C@@]([C@@]12[H])([H])C[C@@]3(N(CC4)C[C@@]1([H])O3)C5=C4C6=CC=CC=C6N5)=CO[C@H]2O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]([C@H]7O)CO)OC
Molecular Formula
C27H32N2O10
Molecular Weight
544.55
References & Citations
[1]Hiromitsu Takayama, et al. Gluco-indole alkaloids from Nauclea cadamba in Thailand and transformation of 3 alpha-dihydrocadambine into the indolopyridine alkaloid, 16-carbomethoxynaufoline. Chem Pharm Bull (Tokyo) . 2003 Feb;51 (2) :232-3.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

CID 21723831

CID 21723831 has been reported in Haldina cordifolia and Neolamarckia cadamba with data available.

CAS Number54422-49-0
PubChem CID21723831
IUPAC Namemethyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular FormulaC27H32N2O10
Molecular Weight544.5
XLogP-0.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity998
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1
InChIKey
OVRROYYXOBYCSR-QUXSSVLGSA-N
Chemical Structure
2D Structure
2D structure of CID 21723831
CAS: 54422-49-0
CID: 21723831
Formula: C27H32N2O10
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP3-0.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass544.20569522
Monoisotopic Mass544.20569522
Topological Polar Surface Area163 Ų
Heavy Atom Count39
Formal Charge0
Complexity998
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

Alternative Products

CatalogName
TBW01195Cadambine

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