7,7-Dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Details

• Internal ID: 33a29292-3f64-4e4f-b82f-d4672075918f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
• InChI: InChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h3,7-8H,4-5H2,1-2H3,(H,11,12)
• InChI Key: CKSIWMCJGLFKSZ-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: 2.10
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 1
• 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	+	0.9941	99.41%
Caco-2	+	0.6847	68.47%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6179	61.79%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.8783	87.83%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.9640	96.40%
CYP3A4 substrate	-	0.6108	61.08%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.9162	91.62%
CYP2C9 inhibition	-	0.6782	67.82%
CYP2C19 inhibition	-	0.7242	72.42%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8452	84.52%
CYP2C8 inhibition	-	0.9367	93.67%
CYP inhibitory promiscuity	-	0.9384	93.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7347	73.47%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	-	0.8951	89.51%
Eye irritation	+	0.9159	91.59%
Skin irritation	+	0.5602	56.02%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6622	66.22%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6713	67.13%
skin sensitisation	+	0.7660	76.60%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5521	55.21%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.6973	69.73%
Estrogen receptor binding	-	0.7841	78.41%
Androgen receptor binding	-	0.7156	71.56%
Thyroid receptor binding	-	0.8789	87.89%
Glucocorticoid receptor binding	-	0.7936	79.36%
Aromatase binding	-	0.9329	93.29%
PPAR gamma	-	0.8977	89.77%
Honey bee toxicity	-	0.8247	82.47%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	95.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

Plants that contains it

• Calocedrus formosana

Cross-Links

• PubChem: 12302846
• LOTUS: LTS0210891
• wikiData: Q104962731