Chatenaytrienin 4

Details

• Internal ID: ce4aa6ca-d88a-466e-aa17-b5eb411ea108
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2S)-4-[(13Z,17Z,21Z)-dotriaconta-13,17,21-trienyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCC=CCCC=CCCC=CCCCCCCCCCCCCC1=CC(OC1=O)C
• SMILES (Isomeric): CCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@@H](OC1=O)C
• InChI: InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16-,21-20-/t35-/m0/s1
• InChI Key: BOWRZSGIKPRYCT-YYYDTODKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₄O₂
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.49063128 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 14.90
• Atomic LogP (AlogP): 12.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 28

Synonyms

• 206131-76-2
• (5S)-3-(13Z,17Z,21Z)-13,17,21-Dotriacontatrien-1-yl-5-methyl-2(5H)-furanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.7310	73.10%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4797	47.97%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7651	76.51%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9373	93.73%
P-glycoprotein inhibitior	+	0.6909	69.09%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	+	0.5145	51.45%
CYP2C9 substrate	-	0.6247	62.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.7365	73.65%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.6160	61.60%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	+	0.6252	62.52%
CYP2C8 inhibition	-	0.8018	80.18%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.8547	85.47%
Eye irritation	-	0.7626	76.26%
Skin irritation	+	0.6343	63.43%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7703	77.03%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6323	63.23%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5420	54.20%
Acute Oral Toxicity (c)	III	0.6978	69.78%
Estrogen receptor binding	+	0.7448	74.48%
Androgen receptor binding	-	0.6834	68.34%
Thyroid receptor binding	-	0.5762	57.62%
Glucocorticoid receptor binding	-	0.4850	48.50%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	-	0.5137	51.37%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	94.26%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.65%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.63%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.99%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	80.36%	97.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.09%	96.37%

Plants that contains it

• Annona muricata

Cross-Links

• PubChem: 101949816
• LOTUS: LTS0043295
• wikiData: Q104940896