[(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate

Details

• Internal ID: df61bd9e-d650-4e22-8986-e2738c26242e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)CC(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)C(C)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1C[C@H]2C/C(=C/C(=O)OC)/C[C@@](O2)(C(/C=C/[C@@H]3C/C(=C\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@@H](C[C@@H](O4)C[C@H](CC(=O)O1)O)OC(=O)CC(C)C)(C)C)O)(C)C)O)O
• InChI: InChI=1S/C42H64O15/c1-24(2)12-37(47)55-34-21-31-18-28(44)19-38(48)54-33(25(3)43)20-30-15-27(17-36(46)52-9)22-41(49,56-30)39(4,5)11-10-29-13-26(16-35(45)51-8)14-32(53-29)23-42(50,57-31)40(34,6)7/h10-11,16-17,24-25,28-34,43-44,49-50H,12-15,18-23H2,1-9H3/b11-10+,26-16+,27-17-/t25-,28+,29+,30+,31-,32-,33+,34+,41+,42-/m0/s1
• InChI Key: ASKILCNAKQELBN-SXYUBLFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₅
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.42452133 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 3.30

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
CHEMBL299	P17252	Protein kinase C alpha	99.20%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	96.67%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.90%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.73%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.13%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.44%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	87.68%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.58%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.94%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.61%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.30%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.80%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.05%	95.83%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.22%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.10%	95.71%

Plants that contains it

• Bixa orellana

Cross-Links

• PubChem: 163007525
• LOTUS: LTS0080707
• wikiData: Q105131336