ergocalciferol

Identification (Source:EPA,EU)

ID 1794
Name ergocalciferol
CAS 50-14-6
IUPAC
Inchi InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
CIPAC
EPA Code
Formula C28H44O
SMILES O([H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])\C(\C1([H])[H])=C([H])/C([H])=C(\C([H])([H])C([H])([H])C2([H])[H])/[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]23C([H])([H])[H]
Status Not Available

Classification

Mode of Action
Pesticide Type
Chemical Group
Classification unclassified rodenticides

Properties (Source:PubChem)

Molecular Weight 396.64836
Physical State
AlogP 7.563
H-Bond Donor 1
H-Bond Acceptor 1
Surface Area 427.96
Polar Surface Area 20.23

Structure



ChemMapper Search Option (Docunmentation of ChemMapper)

3D similarity method

2D similarity method

Compound Database



Bioactivity Database

KEGG (5,928)

PDB (7,072)


Similarity Threshold

Related targets

Target Name RScore (About this table)
protein kinase C (protein family or complex) 208(2,3,5,8) Details
caspase (protein family or complex) 193(2,3,3,3) Details
cytochrome c 87(1,1,2,2) Details
vitamin D binding protein 82(1,1,1,2) Details
histidine decarboxylase 82(1,1,1,2) Details
mcl 1 81(1,1,1,1) Details
caspase 2 81(1,1,1,1) Details
erythropoietin 81(1,1,1,1) Details
caspase 3 81(1,1,1,1) Details
parathyroid hormone 130(0,1,11,50) Details
casein 45(0,1,3,5) Details
calcitonin 33(0,1,1,3) Details
plasminogen 32(0,1,1,2) Details
transferrin 31(0,1,1,1) Details
alkaline phosphatase 29(0,0,2,19) Details
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Node List

ID Name Type

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