3-[2-[2-(Furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid

Details

• Internal ID: 01dcf9e3-0552-44eb-b483-afd83fa1ebd5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[2-[2-(furan-3-yl)ethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
• SMILES (Canonical): CC1CCC(=C(C)C)C(C1(C)CCC2=COC=C2)CCC(=O)O
• SMILES (Isomeric): CC1CCC(=C(C)C)C(C1(C)CCC2=COC=C2)CCC(=O)O
• InChI: InChI=1S/C20H30O3/c1-14(2)17-6-5-15(3)20(4,18(17)7-8-19(21)22)11-9-16-10-12-23-13-16/h10,12-13,15,18H,5-9,11H2,1-4H3,(H,21,22)
• InChI Key: OMCFKAYBHWTBQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8966	89.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6909	69.09%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.7161	71.61%
OATP1B3 inhibitior	+	0.8929	89.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7186	71.86%
P-glycoprotein inhibitior	-	0.6596	65.96%
P-glycoprotein substrate	-	0.6348	63.48%
CYP3A4 substrate	+	0.5983	59.83%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	+	0.5508	55.08%
CYP2C9 inhibition	-	0.7545	75.45%
CYP2C19 inhibition	-	0.7886	78.86%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.7421	74.21%
CYP2C8 inhibition	+	0.6274	62.74%
CYP inhibitory promiscuity	-	0.7926	79.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6389	63.89%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9230	92.30%
Skin irritation	-	0.5523	55.23%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7409	74.09%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5479	54.79%
skin sensitisation	+	0.5121	51.21%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8625	86.25%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.5746	57.46%
Androgen receptor binding	+	0.6511	65.11%
Thyroid receptor binding	+	0.5443	54.43%
Glucocorticoid receptor binding	+	0.7745	77.45%
Aromatase binding	+	0.5899	58.99%
PPAR gamma	+	0.6619	66.19%
Honey bee toxicity	-	0.9156	91.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	97.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.35%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.55%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.43%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.14%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.08%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.59%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.48%	97.25%

Plants that contains it

• Tessmannia densiflora

Cross-Links

• PubChem: 71332900
• LOTUS: LTS0018843
• wikiData: Q105194272