5-Methoxy-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one

Details

• Internal ID: 8776c16b-e769-447c-84d3-1ef795568506
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-methoxy-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
• InChI: InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3
• InChI Key: FPMOKOLGTNWUOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7976	79.76%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6107	61.07%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8064	80.64%
OATP1B3 inhibitior	+	0.8008	80.08%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.7674	76.74%
P-glycoprotein substrate	-	0.8995	89.95%
CYP3A4 substrate	+	0.6407	64.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8341	83.41%
CYP3A4 inhibition	-	0.6281	62.81%
CYP2C9 inhibition	-	0.7638	76.38%
CYP2C19 inhibition	-	0.5159	51.59%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.5342	53.42%
CYP2C8 inhibition	-	0.7461	74.61%
CYP inhibitory promiscuity	-	0.9326	93.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.4909	49.09%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5255	52.55%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5537	55.37%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.6511	65.11%
Estrogen receptor binding	+	0.6489	64.89%
Androgen receptor binding	-	0.5383	53.83%
Thyroid receptor binding	-	0.6305	63.05%
Glucocorticoid receptor binding	-	0.4732	47.32%
Aromatase binding	-	0.6598	65.98%
PPAR gamma	-	0.6602	66.02%
Honey bee toxicity	-	0.6463	64.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9722	97.22%

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	93.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL1871	P10275	Androgen Receptor	88.05%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.59%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.89%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.16%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.18%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	81.83%	97.05%
CHEMBL259	P32245	Melanocortin receptor 4	80.65%	95.38%

Plants that contains it

• Pulicaria dysenterica

Cross-Links

• PubChem: 162970653
• LOTUS: LTS0144709
• wikiData: Q104999265