[(1S,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate

Details

• Internal ID: 1c1c1e67-a238-4296-8d0e-e0103d2cf89f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [(1S,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
• InChI: InChI=1S/C17H24O3/c1-12-9-16(20-14(3)18)10-13(2)17(12,4)7-5-15-6-8-19-11-15/h6,8-9,11,13,16H,5,7,10H2,1-4H3/t13-,16-,17-/m1/s1
• InChI Key: HZTWUUKRDYBPMK-KBRIMQKVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7950	79.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7318	73.18%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.7273	72.73%
OATP1B3 inhibitior	+	0.8661	86.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6159	61.59%
P-glycoprotein inhibitior	-	0.8267	82.67%
P-glycoprotein substrate	-	0.6965	69.65%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	+	0.5076	50.76%
CYP2C9 inhibition	-	0.8185	81.85%
CYP2C19 inhibition	+	0.5479	54.79%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.6073	60.73%
CYP2C8 inhibition	-	0.6230	62.30%
CYP inhibitory promiscuity	+	0.5516	55.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9484	94.84%
Skin irritation	-	0.5618	56.18%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7689	76.89%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5889	58.89%
skin sensitisation	-	0.5972	59.72%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8143	81.43%
Acute Oral Toxicity (c)	III	0.5967	59.67%
Estrogen receptor binding	-	0.5682	56.82%
Androgen receptor binding	-	0.5513	55.13%
Thyroid receptor binding	-	0.6303	63.03%
Glucocorticoid receptor binding	+	0.5810	58.10%
Aromatase binding	+	0.6293	62.93%
PPAR gamma	-	0.5957	59.57%
Honey bee toxicity	-	0.8099	80.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9955	99.55%

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	97.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.32%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.55%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.62%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.87%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25180521
• LOTUS: LTS0046918
• wikiData: Q105035872