11-(Hydroxymethyl)-2,6,6-trimethyltricyclo[5.4.0.02,8]undec-10-en-9-one

Details

• Internal ID: a2084564-00ca-4adb-a6d8-21719376a74a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 11-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.4.0.02,8]undec-10-en-9-one
• InChI: InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9(8-16)7-10(17)12(15)13(11)14/h7,11-13,16H,4-6,8H2,1-3H3
• InChI Key: BFNGTZNOKUNUCP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9140	91.40%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5059	50.59%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.8875	88.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5814	58.14%
BSEP inhibitior	-	0.9458	94.58%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.9177	91.77%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.8746	87.46%
CYP2C9 inhibition	-	0.6623	66.23%
CYP2C19 inhibition	-	0.6482	64.82%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.6931	69.31%
CYP2C8 inhibition	-	0.9313	93.13%
CYP inhibitory promiscuity	-	0.8114	81.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.6940	69.40%
Skin irritation	-	0.6321	63.21%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5669	56.69%
skin sensitisation	+	0.5557	55.57%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6013	60.13%
Acute Oral Toxicity (c)	III	0.7929	79.29%
Estrogen receptor binding	-	0.5561	55.61%
Androgen receptor binding	+	0.6361	63.61%
Thyroid receptor binding	+	0.5235	52.35%
Glucocorticoid receptor binding	-	0.4942	49.42%
Aromatase binding	-	0.7643	76.43%
PPAR gamma	-	0.6969	69.69%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9523	95.23%

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	94.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.60%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.31%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.21%	93.04%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.03%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%

Plants that contains it

• Artemisia douglasiana

Cross-Links

• PubChem: 162944844
• LOTUS: LTS0034130
• wikiData: Q104934541