(6,10-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl) 2-methylbutanoate

Details

• Internal ID: 1db4ad0b-a67c-4f21-9bbc-3c9a4baeb73b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl) 2-methylbutanoate
• InChI: InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-10-8-12(2)7-9-16-15(5)20(22)24-18(16)11-14(17)4/h8,11,13,16-18H,5-7,9-10H2,1-4H3
• InChI Key: WKXIPHPAAYUVHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8383	83.83%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5787	57.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8112	81.12%
P-glycoprotein inhibitior	+	0.6156	61.56%
P-glycoprotein substrate	-	0.7863	78.63%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8884	88.84%
CYP3A4 inhibition	-	0.5463	54.63%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	-	0.6310	63.10%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	+	0.5319	53.19%
CYP2C8 inhibition	-	0.5808	58.08%
CYP inhibitory promiscuity	-	0.7532	75.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6716	67.16%
Eye corrosion	-	0.9583	95.83%
Eye irritation	-	0.7916	79.16%
Skin irritation	-	0.6480	64.80%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4471	44.71%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6660	66.60%
skin sensitisation	-	0.7160	71.60%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7457	74.57%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	+	0.7135	71.35%
Androgen receptor binding	+	0.5568	55.68%
Thyroid receptor binding	-	0.5534	55.34%
Glucocorticoid receptor binding	+	0.6260	62.60%
Aromatase binding	-	0.5443	54.43%
PPAR gamma	+	0.6227	62.27%
Honey bee toxicity	-	0.8364	83.64%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	97.84%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.70%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.62%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.15%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.04%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.08%	99.23%

Plants that contains it

• Artemisia princeps

Cross-Links

• PubChem: 163025132
• LOTUS: LTS0230096
• wikiData: Q105307788