2-[2,6,6-Trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid

Details

• Internal ID: 8e68f2da-1df4-4c64-a6dd-7a54507f4b83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid
• InChI: InChI=1S/C32H52O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34/h20-23H,10-19H2,1-9H3,(H,33,34)
• InChI Key: MFOBKUBFSXCHCZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 8.59
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5435	54.35%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6987	69.87%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6825	68.25%
P-glycoprotein inhibitior	-	0.6540	65.40%
P-glycoprotein substrate	-	0.7493	74.93%
CYP3A4 substrate	+	0.5978	59.78%
CYP2C9 substrate	+	0.6339	63.39%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.9572	95.72%
CYP2C9 inhibition	-	0.8506	85.06%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.8453	84.53%
CYP2C8 inhibition	-	0.7844	78.44%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9586	95.86%
Eye irritation	-	0.8365	83.65%
Skin irritation	-	0.5450	54.50%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.8754	87.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5327	53.27%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6450	64.50%
skin sensitisation	+	0.4914	49.14%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6787	67.87%
Acute Oral Toxicity (c)	III	0.6724	67.24%
Estrogen receptor binding	+	0.8714	87.14%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	+	0.6294	62.94%
Glucocorticoid receptor binding	+	0.6509	65.09%
Aromatase binding	+	0.8130	81.30%
PPAR gamma	+	0.6066	60.66%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9897	98.97%

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	96.53%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.70%	90.17%
CHEMBL220	P22303	Acetylcholinesterase	91.65%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.12%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.77%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	85.61%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.20%	91.11%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.62%	97.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.19%	91.07%

Plants that contains it

• Micromeria teneriffae

Cross-Links

• PubChem: 158702336
• LOTUS: LTS0158100
• wikiData: Q105162887