Asitrocin

Details

• Internal ID: 48ed0c54-0fea-4d1d-98f7-d0197e38a65a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-2-methyl-4-[(2R,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
• InChI: InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33+,34+/m0/s1
• InChI Key: DRFBUADSYRWIKE-HOSDBOMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₄O₇
• Molecular Weight: 596.90 g/mol
• Exact Mass: 596.46520438 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 8.80

Synonyms

• (2S)-2-methyl-4-((2R,10R,13S)-2,10,13-trihydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one
• (2S)-2-methyl-4-[(2R,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
• RefChem:114525
• 307319-68-2
• CHEMBL499095

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	97.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.25%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.60%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.73%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.38%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.90%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.10%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.99%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.82%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.92%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.75%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	80.60%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.08%	100.00%

Plants that contains it

• Asimina triloba

Cross-Links

• PubChem: 10393746
• LOTUS: LTS0213240
• wikiData: Q104987358