Soppiline A

Details

• Internal ID: 07866d27-6cf8-42b9-9d4d-e9144acf633e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatetraenoic acids
• IUPAC Name: (3R,5Z,7E,9Z)-3-hydroxy-18-methylicosa-5,7,9,18-tetraenoic acid
• SMILES (Canonical): CC=C(C)CCCCCCCC=CC=CC=CCC(CC(=O)O)O
• SMILES (Isomeric): CC=C(C)CCCCCCC/C=C\C=C\C=C/C[C@H](CC(=O)O)O
• InChI: InChI=1S/C21H34O3/c1-3-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)18-21(23)24/h3,5,7,9,11,13,15,20,22H,4,6,8,10,12,14,16-18H2,1-2H3,(H,23,24)/b7-5-,11-9+,15-13-,19-3?/t20-/m1/s1
• InChI Key: FPUNLEAKMBDJNH-UGSWHIPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.30

Synonyms

There are no found synonyms.

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
CHEMBL3060	Q9Y345	Glycine transporter 2	96.28%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.58%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.21%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.73%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.50%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682268
• LOTUS: LTS0129696
• wikiData: Q105105424