7-Hydroxy-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

Details

• Internal ID: 3f8290e3-1420-4ad6-b494-b78a3252b343
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 7-hydroxy-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
• SMILES (Canonical): CC1(C2CC(=O)C(=C)C1C2O)C
• SMILES (Isomeric): CC1(C2CC(=O)C(=C)C1C2O)C
• InChI: InChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6,8-9,12H,1,4H2,2-3H3
• InChI Key: GRBSRSDJCAPFCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	-	0.5307	53.07%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7939	79.39%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9520	95.20%
P-glycoprotein inhibitior	-	0.9263	92.63%
P-glycoprotein substrate	-	0.9442	94.42%
CYP3A4 substrate	+	0.5087	50.87%
CYP2C9 substrate	-	0.7722	77.22%
CYP2D6 substrate	-	0.8405	84.05%
CYP3A4 inhibition	-	0.6222	62.22%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.5635	56.35%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	-	0.8691	86.91%
CYP2C8 inhibition	-	0.9753	97.53%
CYP inhibitory promiscuity	-	0.7982	79.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.5890	58.90%
Eye corrosion	-	0.9542	95.42%
Eye irritation	+	0.9276	92.76%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8538	85.38%
Ames mutagenesis	-	0.7823	78.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7143	71.43%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	+	0.8359	83.59%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5645	56.45%
Acute Oral Toxicity (c)	III	0.7501	75.01%
Estrogen receptor binding	-	0.7825	78.25%
Androgen receptor binding	-	0.6633	66.33%
Thyroid receptor binding	-	0.8674	86.74%
Glucocorticoid receptor binding	-	0.7581	75.81%
Aromatase binding	-	0.8233	82.33%
PPAR gamma	-	0.6326	63.26%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9668	96.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.91%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.74%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.03%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Artemisia rutifolia

Cross-Links

• PubChem: 101410429
• LOTUS: LTS0271663
• wikiData: Q105015716