CID 11762053

Details

• Internal ID: e7682f61-c009-4523-b782-71c5b8be9f02
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• InChI: InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30-/m1/s1
• InChI Key: LXXPVFWDVXTYTB-IIMAJNMQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₁O₆P
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.26407602 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.09
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• BDBM50064421
• (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.5597	55.97%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6107	61.07%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6481	64.81%
P-glycoprotein inhibitior	-	0.4634	46.34%
P-glycoprotein substrate	-	0.6957	69.57%
CYP3A4 substrate	+	0.5892	58.92%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.6956	69.56%
CYP2C8 inhibition	-	0.7279	72.79%
CYP inhibitory promiscuity	-	0.8576	85.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5212	52.12%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7243	72.43%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4227	42.27%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7836	78.36%
Acute Oral Toxicity (c)	III	0.4299	42.99%
Estrogen receptor binding	+	0.5331	53.31%
Androgen receptor binding	+	0.7889	78.89%
Thyroid receptor binding	-	0.6115	61.15%
Glucocorticoid receptor binding	-	0.5182	51.82%
Aromatase binding	-	0.5128	51.28%
PPAR gamma	+	0.5852	58.52%
Honey bee toxicity	-	0.8906	89.06%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5222	52.22%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.29%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.21%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.86%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.53%	92.08%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	86.14%	80.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.86%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.69%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.38%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11762053
• LOTUS: LTS0129245
• wikiData: Q105159151