(6-Methyl-3-methylidene-2-oxo-3a,4,5,6,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate

Details

• Internal ID: 0657f10f-d2f7-47fc-bf7e-cf440314a5ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (6-methyl-3-methylidene-2-oxo-3a,4,5,6,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
• InChI: InChI=1S/C19H26O4/c1-12(2)18(20)22-11-15-7-5-6-13(3)8-9-16-14(4)19(21)23-17(16)10-15/h5-7,12-13,16-17H,4,8-11H2,1-3H3
• InChI Key: WEZKIKHPDIXTOZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.59
• 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	+	0.9906	99.06%
Caco-2	+	0.7581	75.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7633	76.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8372	83.72%
OATP1B3 inhibitior	+	0.8445	84.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8111	81.11%
P-glycoprotein inhibitior	-	0.5790	57.90%
P-glycoprotein substrate	-	0.7974	79.74%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8924	89.24%
CYP3A4 inhibition	-	0.5987	59.87%
CYP2C9 inhibition	-	0.7316	73.16%
CYP2C19 inhibition	-	0.6945	69.45%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	+	0.5893	58.93%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8221	82.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6747	67.47%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.8103	81.03%
Skin irritation	-	0.6022	60.22%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6624	66.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4007	40.07%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7393	73.93%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6475	64.75%
Acute Oral Toxicity (c)	III	0.6927	69.27%
Estrogen receptor binding	+	0.5593	55.93%
Androgen receptor binding	+	0.5385	53.85%
Thyroid receptor binding	-	0.5604	56.04%
Glucocorticoid receptor binding	+	0.7639	76.39%
Aromatase binding	-	0.5684	56.84%
PPAR gamma	+	0.6376	63.76%
Honey bee toxicity	-	0.7722	77.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	97.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.80%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.19%	86.33%

Plants that contains it

• Cosmos pringlei

Cross-Links

• PubChem: 162939625
• LOTUS: LTS0249182
• wikiData: Q105303705