4-[13-[5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 729942c6-924c-436d-99a2-b688b2ca3eb6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-[13-[5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3
• InChI Key: MFGFWXCTLLADHW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₈
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.47576906 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.83
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	-	0.8382	83.82%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.5644	56.44%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5986	59.86%
P-glycoprotein inhibitior	+	0.6285	62.85%
P-glycoprotein substrate	-	0.5465	54.65%
CYP3A4 substrate	+	0.6274	62.74%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7070	70.70%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.6620	66.20%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.6595	65.95%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8836	88.36%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3608	36.08%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.8256	82.56%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8185	81.85%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.5412	54.12%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	-	0.6050	60.50%
Aromatase binding	+	0.5637	56.37%
PPAR gamma	-	0.5135	51.35%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	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	90.42%	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	86.94%	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	81.66%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%

Plants that contains it

• Annona purpurea

Cross-Links

• PubChem: 85165175
• LOTUS: LTS0037449
• wikiData: Q105162645