Asitribin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e734e013-5e7a-4cf0-96a6-eb44ad352e62
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name	4-[13-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
SMILES (Canonical)	CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
SMILES (Isomeric)	CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
InChI	InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3
InChI Key	DAEFUOXKPZLQMM-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₆₆O₇
Molecular Weight	622.90 g/mol
Exact Mass	622.48085444 g/mol
Topological Polar Surface Area (TPSA)	105.00 Å²
XlogP	9.50

Synonyms

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Asitribin

CHEMBL453405

SCHEMBL18073586

NSC629600

NSC-629600

(5S)-3-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-Dihydroxyundecyl]Oxolan-2-Yl]Oxolan-2-Yl]-13-Hydroxytridecyl]-5-Methyl-5H-Furan-2-One

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.79%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.30%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.52%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	80.07%	93.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.