Arenicolide A

Details

• Internal ID: ec08fcc8-f9c2-44ad-8728-8dd4c8e99588
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[3-[(1R,2S)-2-hydroxy-1-methoxypentyl]-2-methyloxiran-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
• SMILES (Canonical): CCCC(C(C1C(O1)(C)C(CC=CC2C(C(C(C=C(C=CC(C(CCCC(C=C(C=CC(C(C=CC=CC(=O)O2)OC)O)C)C)OC)O)C)C)O)OC)O)OC)O
• SMILES (Isomeric): CCC[C@@H]([C@H](C1C(O1)(C)[C@H](C/C=C/[C@H]2[C@@H]([C@H]([C@@H](/C=C(/C=C/[C@H]([C@@H](CCCC(/C=C(/C=C/[C@H]([C@@H](/C=C/C=C/C(=O)O2)OC)O)\C)C)OC)O)\C)C)O)OC)O)OC)O
• InChI: InChI=1S/C45H72O12/c1-11-16-35(48)42(54-9)44-45(6,57-44)39(49)21-15-20-38-43(55-10)41(51)32(5)28-31(4)24-26-34(47)37(53-8)19-14-17-29(2)27-30(3)23-25-33(46)36(52-7)18-12-13-22-40(50)56-38/h12-13,15,18,20,22-29,32-39,41-44,46-49,51H,11,14,16-17,19,21H2,1-10H3/b18-12+,20-15+,22-13+,25-23+,26-24+,30-27+,31-28+/t29?,32-,33-,34-,35+,36-,37-,38+,39+,41+,42-,43+,44?,45?/m1/s1
• InChI Key: BKUKTJSDOUXYFL-METIAKLXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₂
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.50237773 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 4.70

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	98.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.12%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.66%	93.56%
CHEMBL1902	P62942	FK506-binding protein 1A	92.01%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.27%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.79%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.21%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.99%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.43%	97.28%
CHEMBL1871	P10275	Androgen Receptor	86.31%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.07%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.05%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.36%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.99%	83.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.45%	96.47%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.49%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.40%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.07%	91.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.26%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.16%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.16%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139291797
• LOTUS: LTS0182679
• wikiData: Q104937790