methyl 2-(4-formyloxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate

Details

• Internal ID: b57044e3-9044-4bb1-8f87-36927d81e7eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-(4-formyloxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate
• SMILES (Canonical): CC1=CCC2C(C13CCC(O3)(C)CC(=O)OC)(CCCC2(C)OC=O)C
• SMILES (Isomeric): CC1=CCC2C(C13CCC(O3)(C)CC(=O)OC)(CCCC2(C)OC=O)C
• InChI: InChI=1S/C21H32O5/c1-15-7-8-16-19(3,9-6-10-20(16,4)25-14-22)21(15)12-11-18(2,26-21)13-17(23)24-5/h7,14,16H,6,8-13H2,1-5H3
• InChI Key: JOEMUKDFVFJYNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7215	72.15%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6593	65.93%
OATP2B1 inhibitior	-	0.8665	86.65%
OATP1B1 inhibitior	+	0.8140	81.40%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7583	75.83%
P-glycoprotein inhibitior	-	0.4410	44.10%
P-glycoprotein substrate	-	0.7973	79.73%
CYP3A4 substrate	+	0.6344	63.44%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.7499	74.99%
CYP2C9 inhibition	-	0.8335	83.35%
CYP2C19 inhibition	-	0.8247	82.47%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7596	75.96%
CYP2C8 inhibition	+	0.5603	56.03%
CYP inhibitory promiscuity	-	0.7762	77.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.7574	75.74%
Skin irritation	-	0.6126	61.26%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5691	56.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7919	79.19%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6425	64.25%
skin sensitisation	-	0.8293	82.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7456	74.56%
Acute Oral Toxicity (c)	III	0.5199	51.99%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	+	0.6398	63.98%
Thyroid receptor binding	+	0.7877	78.77%
Glucocorticoid receptor binding	+	0.7207	72.07%
Aromatase binding	+	0.8020	80.20%
PPAR gamma	-	0.5543	55.43%
Honey bee toxicity	-	0.8928	89.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	96.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.47%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	84.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.79%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.10%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 162999386
• LOTUS: LTS0204453
• wikiData: Q105132292