[(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: c114af27-de36-45ad-9f00-ebba43414985
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C25H36O7/c1-6-15(2)21(28)32-20-19(27)23(4)17(8-7-10-25(23)14-31-25)22(3,24(20,5)29)11-9-16-12-18(26)30-13-16/h6,12,17,19-20,27,29H,7-11,13-14H2,1-5H3/b15-6+/t17-,19+,20+,22-,23+,24+,25+/m1/s1
• InChI Key: KRXVJMGQMINQIO-HYNWNCJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.24610348 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9183	91.83%
Caco-2	+	0.4880	48.80%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8127	81.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8491	84.91%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.9612	96.12%
P-glycoprotein inhibitior	+	0.6176	61.76%
P-glycoprotein substrate	-	0.5517	55.17%
CYP3A4 substrate	+	0.6670	66.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8949	89.49%
CYP3A4 inhibition	-	0.8586	85.86%
CYP2C9 inhibition	-	0.7889	78.89%
CYP2C19 inhibition	-	0.8793	87.93%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.8739	87.39%
CYP2C8 inhibition	+	0.5275	52.75%
CYP inhibitory promiscuity	-	0.8395	83.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9440	94.40%
Skin irritation	-	0.5502	55.02%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6079	60.79%
Human Ether-a-go-go-Related Gene inhibition	+	0.6772	67.72%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5734	57.34%
skin sensitisation	-	0.9038	90.38%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6475	64.75%
Acute Oral Toxicity (c)	I	0.5296	52.96%
Estrogen receptor binding	+	0.8148	81.48%
Androgen receptor binding	+	0.6880	68.80%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	+	0.7893	78.93%
Aromatase binding	+	0.8283	82.83%
PPAR gamma	+	0.6267	62.67%
Honey bee toxicity	-	0.7305	73.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	90.08%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.54%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.42%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.15%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	88.99%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.98%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.53%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.22%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.30%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.69%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.14%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.21%	91.19%

Plants that contains it

• Scutellaria chaematochlora

Cross-Links

• PubChem: 11812388
• LOTUS: LTS0094916
• wikiData: Q105145277