2-(1,2-Dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: fa84e020-735b-49be-920a-a76c2fd25116
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl)-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C2(CCC3C2(C3)C)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)C2(CCC3C2(C3)C)C
• InChI: InChI=1S/C15H18O2/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10H,4-5,8H2,1-3H3
• InChI Key: ZZFWDLFHLGBCIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.84
• 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	+	0.9971	99.71%
Caco-2	+	0.8925	89.25%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7077	70.77%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7949	79.49%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	+	0.5503	55.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9132	91.32%
CYP2C9 inhibition	-	0.8194	81.94%
CYP2C19 inhibition	-	0.6074	60.74%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.8162	81.62%
CYP2C8 inhibition	-	0.8722	87.22%
CYP inhibitory promiscuity	-	0.7290	72.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4621	46.21%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.7123	71.23%
Skin irritation	-	0.5156	51.56%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4829	48.29%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5607	56.07%
skin sensitisation	+	0.6141	61.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4725	47.25%
Acute Oral Toxicity (c)	III	0.6765	67.65%
Estrogen receptor binding	-	0.5059	50.59%
Androgen receptor binding	+	0.5338	53.38%
Thyroid receptor binding	-	0.5355	53.55%
Glucocorticoid receptor binding	-	0.7175	71.75%
Aromatase binding	-	0.6639	66.39%
PPAR gamma	-	0.5860	58.60%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	95.85%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.57%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.13%	86.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.97%	85.30%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.00%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.02%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85295295
• LOTUS: LTS0140652
• wikiData: Q105386778