Crypthophilic acid A

Details

• Internal ID: 70c52ae5-02db-4096-bba0-f07559fb36b3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids
• IUPAC Name: (3S,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid
• SMILES (Canonical): CCCCC(CCCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O
• SMILES (Isomeric): CCCC[C@@H](CCCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O
• InChI: InChI=1S/C40H72O22/c1-4-5-13-21(14-11-9-7-6-8-10-12-20(42)15-24(43)44)58-39-35(32(52)28(48)23(60-39)17-55-37-33(53)29(49)25(45)18(2)56-37)62-40-36(31(51)27(47)22(16-41)59-40)61-38-34(54)30(50)26(46)19(3)57-38/h18-23,25-42,45-54H,4-17H2,1-3H3,(H,43,44)/t18-,19-,20-,21-,22+,23+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1
• InChI Key: JWKIOWGQARSDFT-FKJUYXGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₂O₂₂
• Molecular Weight: 905.00 g/mol
• Exact Mass: 904.45152392 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -2.10

Synonyms

• (3S,12S)-12-((2R,3R,4S,5S,6R)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-3-hydroxyhexadecanoic acid
• (3S,12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxyhexadecanoic acid
• RefChem:128584
• 925424-87-9

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	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.11%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.17%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	90.94%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.84%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.80%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.18%	96.00%
CHEMBL3776	Q14790	Caspase-8	86.94%	97.06%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.30%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	85.46%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.60%	95.89%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	83.16%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.57%	92.32%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.34%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.51%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.06%	97.86%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.04%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16104879
• LOTUS: LTS0224314
• wikiData: Q105136197