Morusimic acid D

Details

• Internal ID: 9afaca69-3cad-4085-b609-1076cefa2c9a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (3R)-3-hydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCC(CC(=O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](CC[C@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O
• InChI: InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17+/m0/s1
• InChI Key: OPRYWCSVGFCHJA-YLFCFFPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₅NO₄
• Molecular Weight: 329.50 g/mol
• Exact Mass: 329.25660860 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 0.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.09%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.22%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.33%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.89%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.80%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.96%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	83.70%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.70%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.08%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.74%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.48%	93.00%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 10871219
• NPASS: NPC118118
• LOTUS: LTS0116191
• wikiData: Q105196538