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

Details

• Internal ID: 825b5ce8-4320-4a93-b707-150b5f606e1f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (1S,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1CC(C=C(C1(C)CCC2=COC=C2)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C=C([C@@]1(C)CCC2=COC=C2)C)O
• InChI: InChI=1S/C15H22O2/c1-11-8-14(16)9-12(2)15(11,3)6-4-13-5-7-17-10-13/h5,7-8,10,12,14,16H,4,6,9H2,1-3H3/t12-,14-,15-/m1/s1
• InChI Key: CGYPYORTCRDMNT-BPLDGKMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8556	85.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4873	48.73%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.7317	73.17%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6247	62.47%
P-glycoprotein inhibitior	-	0.9438	94.38%
P-glycoprotein substrate	-	0.6590	65.90%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.6352	63.52%
CYP2D6 substrate	-	0.6939	69.39%
CYP3A4 inhibition	+	0.5947	59.47%
CYP2C9 inhibition	-	0.8855	88.55%
CYP2C19 inhibition	-	0.7197	71.97%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.6475	64.75%
CYP2C8 inhibition	-	0.6717	67.17%
CYP inhibitory promiscuity	-	0.6173	61.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5541	55.41%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9570	95.70%
Skin irritation	+	0.5131	51.31%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3891	38.91%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5376	53.76%
skin sensitisation	+	0.5824	58.24%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5077	50.77%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8903	89.03%
Acute Oral Toxicity (c)	III	0.7606	76.06%
Estrogen receptor binding	-	0.7093	70.93%
Androgen receptor binding	-	0.4946	49.46%
Thyroid receptor binding	-	0.7122	71.22%
Glucocorticoid receptor binding	-	0.7172	71.72%
Aromatase binding	+	0.6085	60.85%
PPAR gamma	-	0.6935	69.35%
Honey bee toxicity	-	0.8812	88.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9541	95.41%

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	95.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.31%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.59%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.42%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.19%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.22%	86.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.30%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778336
• LOTUS: LTS0019876
• wikiData: Q104958416