11-(Hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one

Details

• Internal ID: ab596df8-9666-4934-9317-79a6a65cd48c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
• InChI: InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3
• InChI Key: KTZVYIFKRSNKFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.7635	76.35%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7606	76.06%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8122	81.22%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5459	54.59%
BSEP inhibitior	-	0.9096	90.96%
P-glycoprotein inhibitior	-	0.8354	83.54%
P-glycoprotein substrate	-	0.8572	85.72%
CYP3A4 substrate	+	0.6493	64.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.6035	60.35%
CYP2C9 inhibition	-	0.7083	70.83%
CYP2C19 inhibition	-	0.7049	70.49%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.6164	61.64%
CYP2C8 inhibition	-	0.7125	71.25%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.6066	60.66%
Skin irritation	-	0.6946	69.46%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5362	53.62%
skin sensitisation	-	0.7465	74.65%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5421	54.21%
Acute Oral Toxicity (c)	III	0.5910	59.10%
Estrogen receptor binding	+	0.6858	68.58%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5617	56.17%
Glucocorticoid receptor binding	+	0.6966	69.66%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	-	0.6360	63.60%
Honey bee toxicity	-	0.7833	78.33%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5261	52.61%
Fish aquatic toxicity	+	0.9469	94.69%

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	95.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.88%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.66%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.58%	97.79%
CHEMBL1871	P10275	Androgen Receptor	81.73%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.77%	95.50%

Plants that contains it

• Pulicaria arabica

Cross-Links

• PubChem: 15601250
• LOTUS: LTS0101683
• wikiData: Q105146026