Structure Database (LMSD)

Common Name
Dendrogenin A
Systematic Name
5α-hydroxy-6β-[2-(1H-imidazol-4-yl)-ethylamino]-cholestan-3β-ol
Synonyms
LM ID
LMST05050025
Status
Active
Exact Mass
Calculate m/z
513.429427
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
AVFNYTPENXWWCA-BULFVYHESA-N
InChi (Click to copy)
InChI=1S/C32H55N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(34-16-13-23-19-33-20-35-23)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,34,36-37H,6-18H2,1-5H3,(H,33,35)/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](NCCC3=CN=CN3)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Reference
Dendrogenin A arises from cholesterol and histamine metabolism and shows cell differentiation and anti-tumour properties.
de Medina P, Paillasse MR, Segala G, Voisin M, Mhamdi L, Dalenc F,
Lacroix-Triki M,Filleron T, Pont F, Saati TA, Morisseau C,Hammock BD,
Silvente-Poirot S, Poirot M.
Nat Commun. 2013;4:1840.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Dendrogenin A arises from cholesterol and histamine metabolism and shows cell differentiation and anti-tumour properties.,
Nat Commun, 2013
Pubmed ID: 23673625

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 534.76
Topological Polar Surface Area 81.17
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 3
logP 7.10
Molar Refractivity 151.96

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Updated at
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