6,10-Dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: 13173b15-34d0-4a9a-b2a9-d921b8d512b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5-6,13-14H,3-4,7-9H2,1-2H3
• InChI Key: CUGKULNFZMNVQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9326	93.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3709	37.09%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8957	89.57%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.9372	93.72%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.7610	76.10%
CYP2C9 inhibition	-	0.9582	95.82%
CYP2C19 inhibition	-	0.6614	66.14%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	+	0.7502	75.02%
CYP2C8 inhibition	-	0.7772	77.72%
CYP inhibitory promiscuity	-	0.8810	88.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.8515	85.15%
Eye irritation	-	0.4807	48.07%
Skin irritation	-	0.5719	57.19%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3659	36.59%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.6355	63.55%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8350	83.50%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	-	0.8162	81.62%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6721	67.21%
Glucocorticoid receptor binding	-	0.4671	46.71%
Aromatase binding	-	0.7909	79.09%
PPAR gamma	-	0.6146	61.46%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9830	98.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.75%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.68%	96.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.82%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.20%	100.00%

Plants that contains it

• Artemisia douglasiana

Cross-Links

• PubChem: 162868953
• LOTUS: LTS0026613
• wikiData: Q104970238