General Information of the Compound
Compound ID
CP0182768
Compound Name
CHEBI:582124
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Synonyms
(2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid
(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
35891-70-4
CHEBI:582124
DSSTox_CID_26360
DSSTox_GSID_46360
DSSTox_RID_81561
ISP-1
ISP-I
MYRIOCIN
Myriocin
Myriocin from Mycelia sterilia
Myriocin, Mycelia sterilia
NCGC00163597-02
NCGC00163597-03
UNII-YRM4E8R9ST
YRM4E8R9ST
[2S,3R,4R]-(E)-2-Amino-3,4-dihydroxy-2-[hydroxymethyl]-14-oxo-6-eicosenoic Acid
thermozymocidin
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Structure
Formula
C21H39NO6
Molecular Weight
401.544
Canonical SMILES
CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
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InChI
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
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InChIKey
ZZIKIHCNFWXKDY-GNTQXERDSA-N
CAS
35891-70-4
36564-60-0
37836-36-5
Physicochemical Property
logP
2.309
Rotatable Bonds
18
Heavy Atom Count
28
Polar Areas
141.08
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 6438394
SID: 14805891
ChEMBL ID
CHEMBL55076
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT07046, Serine palmitoyltransferase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000742 FreeStyle 293-F
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MYRIOCIN )
Drug Name MYRIOCIN
Target(s)
RAC-alpha serine/threonine-protein kinase (AKT1)
 Target Info 
Inhibitor