6,6-Dimethyl-2-norpinene-2-carboxylate

Details

• Internal ID: 9f974e20-e41b-410b-90d4-3f5437c085c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
• InChI: InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1
• InChI Key: XPHVDOXZJRTIMV-UHFFFAOYSA-M
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃O₂-
• Molecular Weight: 165.21 g/mol
• Exact Mass: 165.091554653 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.73
• 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	+	0.9904	99.04%
Caco-2	+	0.6262	62.62%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6265	62.65%
OATP2B1 inhibitior	-	0.8395	83.95%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9022	90.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.9739	97.39%
P-glycoprotein substrate	-	0.9091	90.91%
CYP3A4 substrate	-	0.5312	53.12%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.7701	77.01%
CYP2C19 inhibition	-	0.6616	66.16%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.8755	87.55%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.8003	80.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5639	56.39%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.8696	86.96%
Eye irritation	+	0.9434	94.34%
Skin irritation	+	0.5444	54.44%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.5856	58.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6164	61.64%
Nephrotoxicity	-	0.6389	63.89%
Acute Oral Toxicity (c)	III	0.8237	82.37%
Estrogen receptor binding	-	0.9271	92.71%
Androgen receptor binding	-	0.7710	77.10%
Thyroid receptor binding	-	0.9022	90.22%
Glucocorticoid receptor binding	-	0.8296	82.96%
Aromatase binding	-	0.9204	92.04%
PPAR gamma	-	0.7813	78.13%
Honey bee toxicity	-	0.8604	86.04%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	96.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.76%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.76%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.18%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.82%	91.19%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 9543048
• NPASS: NPC215765