(2R,3S,5E,9Z,12Z,15Z)-2-aminooctadeca-5,9,12,15,17-pentaen-3-ol

Details

• Internal ID: df244758-05c5-46a2-b808-3d646dfb59f9
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols
• IUPAC Name: (2R,3S,5E,9Z,12Z,15Z)-2-aminooctadeca-5,9,12,15,17-pentaen-3-ol
• SMILES (Canonical): CC(C(CC=CCCC=CCC=CCC=CC=C)O)N
• SMILES (Isomeric): C[C@H]([C@H](C/C=C/CC/C=C\C/C=C\C/C=C\C=C)O)N
• InChI: InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18+/m1/s1
• InChI Key: DBUTWWBBBQFAJO-HPNSCBLISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.224914549 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 4.00

Synonyms

• (2R,3S,5E,9Z,12Z,15Z)-2-aminooctadeca-5,9,12,15,17-pentaen-3-ol
• 150151-84-1
• AKOS040735746

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.23%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	86.21%	87.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.12%	95.93%
CHEMBL1907	P15144	Aminopeptidase N	83.17%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.48%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.37%	90.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.66%	83.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427563
• LOTUS: LTS0204575
• wikiData: Q104974876