[3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylbut-2-enoate

Details

• Internal ID: 0b0a3b9c-5af5-4150-af6d-4aa356422fcc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C25H36O6/c1-8-15(4)22(27)31-21-20-18(30-19(26)11-14(2)3)10-9-16(5)24(20,7)13-25(21)17(6)12-29-23(25)28/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3
• InChI Key: FEOSJJVOVOZLPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7817	78.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	-	0.2345	23.45%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.5642	56.42%
P-glycoprotein inhibitior	+	0.6968	69.68%
P-glycoprotein substrate	-	0.5908	59.08%
CYP3A4 substrate	+	0.6645	66.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9063	90.63%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.6966	69.66%
CYP2C19 inhibition	-	0.7434	74.34%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.5678	56.78%
CYP2C8 inhibition	-	0.6339	63.39%
CYP inhibitory promiscuity	-	0.8002	80.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.5455	54.55%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	+	0.6022	60.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.4302	43.02%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7372	73.72%
skin sensitisation	-	0.7577	75.77%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8503	85.03%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	+	0.7573	75.73%
Androgen receptor binding	+	0.6240	62.40%
Thyroid receptor binding	+	0.5691	56.91%
Glucocorticoid receptor binding	+	0.7072	70.72%
Aromatase binding	+	0.6627	66.27%
PPAR gamma	+	0.6990	69.90%
Honey bee toxicity	-	0.6709	67.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.39%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	88.57%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.09%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.05%	90.08%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.95%	92.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.47%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.04%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.83%	89.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.78%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.78%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.51%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.51%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.52%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	80.23%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.11%	99.17%

Plants that contains it

• Petasites formosanus

Cross-Links

• PubChem: 85200095
• LOTUS: LTS0196826
• wikiData: Q104994100