(4E,6R,8E,10E,12E,14E,16E,18E,20S,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4R,8R,10Z,12E,15R,16S,17S,18R,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

Details

• Internal ID: 29a18dce-d07c-47f0-94df-6470df44df9d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (4E,6R,8E,10E,12E,14E,16E,18E,20S,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4R,8R,10Z,12E,15R,16S,17S,18R,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
• SMILES (Canonical): CC1CC=CC=CCC(CCCC(CC(OC(=O)CC(C(C(C(C1O)C)O)C)O)C(C)C(C=C(C)C=CC=CC=CC=CC=CCC(C=C(C)CCC(=O)O)O)O)O)OC
• SMILES (Isomeric): C[C@@H]1C/C=C/C=C\C[C@@H](CCC[C@H](C[C@@H](OC(=O)C[C@H]([C@H]([C@H]([C@H]([C@H]1O)C)O)C)O)[C@H](C)[C@H](/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C[C@H](/C=C(\C)/CCC(=O)O)O)O)O)OC
• InChI: InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37-,38-,39+,40-,41-,42+,43+,44-,45-,48+,49-/m1/s1
• InChI Key: VHPBIOVAVQXSJO-CWKDWAOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₁₁
• Molecular Weight: 841.10 g/mol
• Exact Mass: 840.53876324 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 8.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.37%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.24%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.73%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.61%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.51%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.91%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.21%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	82.13%	97.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.04%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.66%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	81.26%	92.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.96%	96.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.73%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.52%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.46%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.04%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162945851
• LOTUS: LTS0060206
• wikiData: Q105286546