8-(Hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one

Details

• Internal ID: 399ff165-07b4-49e0-be7e-ea8df17c8128
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
• InChI: InChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3
• InChI Key: CCKOKTXAGCPTTB-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: 2.10
• Atomic LogP (AlogP): 2.88
• 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	+	0.9962	99.62%
Caco-2	+	0.8440	84.40%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7334	73.34%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7890	78.90%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8931	89.31%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8957	89.57%
CYP3A4 inhibition	-	0.8805	88.05%
CYP2C9 inhibition	-	0.7176	71.76%
CYP2C19 inhibition	-	0.7459	74.59%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	-	0.6581	65.81%
CYP2C8 inhibition	-	0.8588	85.88%
CYP inhibitory promiscuity	-	0.8737	87.37%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6235	62.35%
Eye corrosion	-	0.9463	94.63%
Eye irritation	-	0.7940	79.40%
Skin irritation	-	0.6708	67.08%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5237	52.37%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5813	58.13%
skin sensitisation	+	0.6326	63.26%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6238	62.38%
Acute Oral Toxicity (c)	III	0.7279	72.79%
Estrogen receptor binding	-	0.6235	62.35%
Androgen receptor binding	-	0.7252	72.52%
Thyroid receptor binding	-	0.5684	56.84%
Glucocorticoid receptor binding	+	0.6466	64.66%
Aromatase binding	-	0.7467	74.67%
PPAR gamma	-	0.7408	74.08%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7932	79.32%

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	98.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.23%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.88%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.05%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.82%	94.45%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 73129350
• LOTUS: LTS0141507
• wikiData: Q104953422