(3-hydroxy-4',7,7a-trimethyl-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-furan]-5-yl) 2-methylbut-2-enoate

Details

• Internal ID: 96f5f979-d799-4c9e-bbde-8ee772209915
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (3-hydroxy-4',7,7a-trimethyl-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-furan]-5-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-7-12(3)19(5)10-20(16(21)15(19)8-14)13(4)9-24-18(20)23/h6,9,12,14-16,21H,7-8,10H2,1-5H3
• InChI Key: YLNJKQHHINJBFC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7813	78.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7438	74.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8754	87.54%
OATP1B3 inhibitior	+	0.8431	84.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6212	62.12%
P-glycoprotein inhibitior	-	0.5228	52.28%
P-glycoprotein substrate	-	0.7268	72.68%
CYP3A4 substrate	+	0.6600	66.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.6783	67.83%
CYP2C9 inhibition	-	0.8473	84.73%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9721	97.21%
CYP1A2 inhibition	-	0.5421	54.21%
CYP2C8 inhibition	-	0.7412	74.12%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5392	53.92%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9521	95.21%
Skin irritation	+	0.5072	50.72%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4393	43.93%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5728	57.28%
Acute Oral Toxicity (c)	II	0.4743	47.43%
Estrogen receptor binding	+	0.7328	73.28%
Androgen receptor binding	+	0.6883	68.83%
Thyroid receptor binding	+	0.5880	58.80%
Glucocorticoid receptor binding	+	0.6368	63.68%
Aromatase binding	+	0.5978	59.78%
PPAR gamma	-	0.4908	49.08%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	92.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.26%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.05%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.58%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%

Plants that contains it

• Petasites hybridus

Cross-Links

• PubChem: 162973777
• LOTUS: LTS0056548
• wikiData: Q105350201