3-(4-Propan-2-ylcyclohexa-1,3-dien-1-yl)propanoic acid

Details

• Internal ID: e18aa6bb-bdc0-4914-b020-e7ca69be1b5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 3-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)propanoic acid
• SMILES (Canonical): CC(C)C1=CC=C(CC1)CCC(=O)O
• SMILES (Isomeric): CC(C)C1=CC=C(CC1)CCC(=O)O
• InChI: InChI=1S/C12H18O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3,6,9H,4-5,7-8H2,1-2H3,(H,13,14)
• InChI Key: GFZVHMRCXBMQFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.15
• 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	+	0.9974	99.74%
Caco-2	+	0.8496	84.96%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6714	67.14%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9273	92.73%
OATP1B3 inhibitior	+	0.8789	87.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8536	85.36%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.9369	93.69%
CYP3A4 substrate	-	0.6665	66.65%
CYP2C9 substrate	+	0.6594	65.94%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.9183	91.83%
CYP2C9 inhibition	-	0.9153	91.53%
CYP2C19 inhibition	-	0.9603	96.03%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.8638	86.38%
CYP2C8 inhibition	-	0.9862	98.62%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	-	0.7123	71.23%
Eye irritation	+	0.9384	93.84%
Skin irritation	+	0.5786	57.86%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5878	58.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.8935	89.35%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5023	50.23%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8759	87.59%
Acute Oral Toxicity (c)	III	0.7265	72.65%
Estrogen receptor binding	-	0.9169	91.69%
Androgen receptor binding	-	0.8068	80.68%
Thyroid receptor binding	-	0.6786	67.86%
Glucocorticoid receptor binding	-	0.7110	71.10%
Aromatase binding	-	0.8724	87.24%
PPAR gamma	-	0.6288	62.88%
Honey bee toxicity	-	0.9816	98.16%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9709	97.09%

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	96.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.90%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.15%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.75%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.12%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%

Plants that contains it

• Mentha longifolia
• Rosmarinus officinalis

Cross-Links

• PubChem: 163192527
• LOTUS: LTS0014585
• wikiData: Q105007916