Corynecandin

Details

• Internal ID: b538787f-311d-4e6b-b149-59c8082dc030
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E)-7-hydroxy-2,8-dimethyldeca-2,4-dienoate
• SMILES (Canonical): CCCCCC=CC=CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C(=CC=CCC(C(C)CC)O)C)O)C3=C(C=C(C=C3O)O)CO)CO)O)O)O
• SMILES (Isomeric): CCCCC/C=C\C=C\C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)/C(=C/C=C/CC(C(C)CC)O)/C)O)C3=C(C=C(C=C3O)O)CO)CO)O)O)O
• InChI: InChI=1S/C41H60O16/c1-5-7-8-9-10-11-12-17-31(47)53-22-30-33(48)34(49)35(50)41(55-30)57-37-29(21-43)54-38(32-25(20-42)18-26(44)19-28(32)46)36(51)39(37)56-40(52)24(4)15-13-14-16-27(45)23(3)6-2/h10-15,17-19,23,27,29-30,33-39,41-46,48-51H,5-9,16,20-22H2,1-4H3/b11-10-,14-13+,17-12+,24-15+/t23?,27?,29-,30-,33+,34+,35-,36+,37-,38+,39-,41+/m1/s1
• InChI Key: PKHFEGZZONAJBZ-COWAJZTFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀O₁₆
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.38813582 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 2.60

Synonyms

• D-Glucitol, 1,5-anhydro-1-C-(2,4-dihydroxy-6-(hydroxymethyl)phenyl)-4-O-(6-O-((2E,4Z)-1-oxo-2,4-decadienyl)-beta-D-galactopyranosyl)-, 3-((2E,4E)-7-hydroxy-2,8-dimethyl-2,4-decadienoate)
• [(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2E,4E)-7-hydroxy-2,8-dimethyl-deca-2,4-dienoate
• D-Glucitol, 1,5-anhydro-1-C-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-4-O-[6- O-[(2E,4Z)-1-oxo-2,4-decadienyl]-.beta.-D-galactopyranosyl]-, 3-[(2E,4E)-7-hydroxy-2,8-dimethyl-2,4-decadienoate]

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.30%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	96.65%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.27%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.16%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.32%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.23%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.68%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.04%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.95%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.13%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.95%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	83.88%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.94%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.92%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.73%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.43%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.04%	99.23%
CHEMBL1977	P11473	Vitamin D receptor	80.53%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6451131
• LOTUS: LTS0137417
• wikiData: Q105210414