4-[7-[5-(1,4-dihydroxynonadecyl)oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: dfd5573b-80af-430c-bc77-77da9f34459b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-[7-[5-(1,4-dihydroxynonadecyl)oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCCCCC(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O
• InChI: InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-30(36)22-24-33(38)34-25-23-32(41-34)21-18-15-17-20-31(37)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3
• InChI Key: JIWPOAOPRVCCFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₄O₆
• Molecular Weight: 580.90 g/mol
• Exact Mass: 580.47028976 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 9.90
• Atomic LogP (AlogP): 8.09
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.8257	82.57%
Blood Brain Barrier	+	0.5355	53.55%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7433	74.33%
OATP2B1 inhibitior	-	0.5634	56.34%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7070	70.70%
BSEP inhibitior	+	0.6927	69.27%
P-glycoprotein inhibitior	+	0.5962	59.62%
P-glycoprotein substrate	-	0.5230	52.30%
CYP3A4 substrate	+	0.6388	63.88%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.6168	61.68%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.6454	64.54%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.6659	66.59%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8561	85.61%
Skin irritation	-	0.5384	53.84%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.7620	76.20%
Human Ether-a-go-go-Related Gene inhibition	-	0.4806	48.06%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5894	58.94%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7706	77.06%
Acute Oral Toxicity (c)	III	0.4485	44.85%
Estrogen receptor binding	+	0.7177	71.77%
Androgen receptor binding	-	0.5541	55.41%
Thyroid receptor binding	-	0.6715	67.15%
Glucocorticoid receptor binding	-	0.6156	61.56%
Aromatase binding	-	0.5162	51.62%
PPAR gamma	-	0.5064	50.64%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6503	65.03%
Fish aquatic toxicity	+	0.9718	97.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.36%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.03%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.42%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	89.35%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.21%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.23%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.15%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.46%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.39%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	84.65%	93.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.70%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.35%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.57%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.22%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	80.18%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.08%	100.00%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 162956807
• LOTUS: LTS0001767
• wikiData: Q105129412