2-Bornanecarboxylic acid

Details

• Internal ID: c5c600fa-d4ed-4742-bf15-d24f3ae8658b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• InChI: InChI=1S/C11H18O2/c1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
• InChI Key: ZURRKVIQUKNLHF-UHFFFAOYSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Bornanecarboxylic acid
• 1,7,7-Trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• Camphancarbonsaeure
• Bornanecarboxylic acid
• Camphancarbonsaeure [German]
• SCHEMBL654644
• SCHEMBL1665205
• SCHEMBL7080802
• NIOSH/DT5010000
• AKOS016035589
• DT50100000
• 1,7,7-Trimethylbicyclo(2.2.1)heptanecarboxylic acid
• 1,7,7-Trimethylbicyclo[2.2.1]heptane-2-carboxylic acid #
• Bicyclo(2.2.1)heptanecarboxylic acid, 1,7,7-trimethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6058	60.58%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5914	59.14%
OATP2B1 inhibitior	-	0.8254	82.54%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.8671	86.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9138	91.38%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9463	94.63%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	+	0.6339	63.39%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.7731	77.31%
CYP2C19 inhibition	-	0.8957	89.57%
CYP2D6 inhibition	-	0.9644	96.44%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	-	0.9178	91.78%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9089	90.89%
Eye irritation	+	0.8382	83.82%
Skin irritation	+	0.5613	56.13%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7886	78.86%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5980	59.80%
skin sensitisation	+	0.7106	71.06%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5116	51.16%
Acute Oral Toxicity (c)	III	0.5258	52.58%
Estrogen receptor binding	-	0.7823	78.23%
Androgen receptor binding	-	0.6392	63.92%
Thyroid receptor binding	-	0.8973	89.73%
Glucocorticoid receptor binding	-	0.9191	91.91%
Aromatase binding	-	0.8239	82.39%
PPAR gamma	-	0.6685	66.85%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	90.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.13%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%

Plants that contains it

• Thymus funkii

Cross-Links

• PubChem: 565594
• LOTUS: LTS0253534
• wikiData: Q105384089