Myriocin

Details

• Internal ID: 4fd100df-e998-4e6c-943c-25e2d250fd71
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
• SMILES (Canonical): CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O
• SMILES (Isomeric): CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O
• 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
• InChI Key: ZZIKIHCNFWXKDY-GNTQXERDSA-N
• Popularity: 281 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₉NO₆
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.27773796 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -0.10

Synonyms

• thermozymocidin
• 35891-70-4
• ISP-1
• ISP-I
• Myriocin from Mycelia sterilia
• (2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid
• CHEBI:582124
• YRM4E8R9ST
• (E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
• DTXSID9046360
• (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
• NCGC00163597-02
• NCGC00163597-03
• DTXCID7026360
• (+)-Myriocin
• CAS-35891-70-4
• SR-05000002333
• UNII-YRM4E8R9ST
• antibiotic ISP-I
• VRP
• Myriocin; ISP-1
• Myriocin (ISP-1)
• MYRIOCIN [MI]
• Myriocin,mycella sterilia
• CHEMBL55076
• GTPL6664
• SCHEMBL6542261
• SCHEMBL8499386
• HMS3649I03
• HY-N6798
• Tox21_112062
• Tox21_113400
• BDBM50461646
• LMFA01060203
• AKOS030568046
• Tox21_112062_1
• CCG-208239
• CS-W020835
• NCGC00163597-01
• NCGC00163597-04
• 6-Eicosenoic acid, 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, (2S-(2R*,3S*,4S*,6E))-
• C19914
• F85634
• Myriocin, Mycelia sterilia - CAS 35891-70-4
• Q6948247
• SR-05000002333-2
• SR-05000002333-3
• Myriocin from Mycelia sterilia, >=98% (HPLC), powder
• '(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid'
• (2S,3R,4R,E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
• 6-EICOSENOIC ACID, 2-AMINO-3,4-DIHYDROXY-2-(HYDROXYMETHYL)-14-OXO-, (2S,3R,4R,6E)
• Thermozymocidin;(2S,3R,4R,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1250343	O15269	Serine palmitoyltransferase 1	49.5 nM	EC50	via Super-PRED
CHEMBL1250344	O15270	Serine palmitoyltransferase 2	0.13 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.17%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.27%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.70%	85.94%
CHEMBL2581	P07339	Cathepsin D	97.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.74%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.45%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.33%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.79%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.10%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.85%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	86.34%	93.31%
CHEMBL1781	P11387	DNA topoisomerase I	85.55%	97.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.50%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.65%	95.17%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.23%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	83.01%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.71%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.53%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.47%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.35%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438394
• LOTUS: LTS0166128
• wikiData: Q6948247