[(3S,3aR,4R,6E,10E,11aR)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-hydroxy-3-methylbutanoate

Details

• Internal ID: 9ea015a8-0de1-4dcd-91cb-6403bbcdde71
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3S,3aR,4R,6E,10E,11aR)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-hydroxy-3-methylbutanoate
• InChI: InChI=1S/C19H28O5/c1-12-8-6-5-7-9-14-17(13(2)18(21)24-14)15(10-12)23-16(20)11-19(3,4)22/h7-9,13-15,17,22H,5-6,10-11H2,1-4H3/b9-7+,12-8+/t13-,14+,15+,17-/m0/s1
• InChI Key: XCUVROVGTPLMKE-HGBJFUDNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.7208	72.08%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7064	70.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.8286	82.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6081	60.81%
P-glycoprotein inhibitior	-	0.5589	55.89%
P-glycoprotein substrate	-	0.7265	72.65%
CYP3A4 substrate	+	0.5957	59.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.5423	54.23%
CYP2C9 inhibition	-	0.7575	75.75%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.6323	63.23%
CYP2C8 inhibition	-	0.7881	78.81%
CYP inhibitory promiscuity	-	0.9412	94.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9337	93.37%
Skin irritation	+	0.6052	60.52%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5982	59.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8564	85.64%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7512	75.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7557	75.57%
Acute Oral Toxicity (c)	I	0.3848	38.48%
Estrogen receptor binding	-	0.6054	60.54%
Androgen receptor binding	-	0.6856	68.56%
Thyroid receptor binding	+	0.6133	61.33%
Glucocorticoid receptor binding	+	0.6631	66.31%
Aromatase binding	-	0.7317	73.17%
PPAR gamma	-	0.5923	59.23%
Honey bee toxicity	-	0.8628	86.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	97.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.84%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	84.63%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.16%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.14%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.70%	90.93%

Plants that contains it

• Florestina tripteris

Cross-Links

• PubChem: 163186990
• LOTUS: LTS0254457
• wikiData: Q105325430