Soyacerebroside I

Details

• Internal ID: 6558bebd-d874-43aa-a400-82d68196932b
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
• SMILES (Canonical): CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O
• InChI: InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
• InChI Key: HOMYIYLRRDTKAA-HIMJKWBMSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₅NO₉
• Molecular Weight: 714.00 g/mol
• Exact Mass: 713.54418297 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 9.60

Synonyms

• 114297-20-0
• Soya-cerebroside I
• OVF1RF8S49
• GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-
• 1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine
• (2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
• UNII-OVF1RF8S49
• SoyacerebrosideI
• Cerebroside B1a
• CHEMBL4203036
• CHEBI:142276
• CHEBI:189690
• DTXSID401316286
• 115074-93-6
• Hexadecanamide, N-(1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadienyl)-2-hydroxy-, (1S-(1R*(S*),2S*,3E,7E))-
• AS-1-4
• AKOS040760717
• (2S,3R,4E)-1-(beta-D-Glucopyranosyloxy)-2-[[(R)-2-hydroxyhexadecanoyl]amino]-4,8-octadecadiene-3-ol
• (2S,3R,4E,8E)-1-O-.BETA.-D-GLUCOPYRANOSYL-3-HYDROXY-2-(2'R-HYDROXYPALMITOYLAMINO)-4,8-OCTADECADIENE
• (2S,3R,4E,8E)-1-O-beta-D-GLUCOPYRANOSYL-3-HYDROXY-2-(2'R-HYDROXYPALMITOYLAMINO)-4,8-OCTADECADIENE
• HEXADECANAMIDE, N-((1S,2R,3E,7E)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-
• HEXADECANAMIDE, N-((1S,2R,3E,7E)-1-((beta-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-

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
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.71%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.39%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.63%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.57%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.17%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	92.49%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.79%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	90.98%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.51%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.23%	94.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.94%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	89.76%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.66%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	89.30%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.17%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.42%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.79%	82.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.18%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.78%	92.88%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.17%	92.32%
CHEMBL2514	O95665	Neurotensin receptor 2	83.12%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.68%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.67%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.38%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.73%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.52%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.55%	95.50%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Dimocarpus fumatus
• Dioscorea oppositifolia
• Euphorbia nicaeensis
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Pogostemon cablin
• Scurrula parasitica

Cross-Links

• PubChem: 11104507
• NPASS: NPC115448
• LOTUS: LTS0055771
• wikiData: Q105031392