(1S,2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol

Details

• Internal ID: 04228e4c-bb07-416a-9111-c931b6f8d662
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: cis-(1S,2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
• InChI: InChI=1S/C20H32O2/c1-16(7-5-8-17-11-14-22-15-17)9-10-18-19(2,3)12-6-13-20(18,4)21/h7,11,14-15,18,21H,5-6,8-10,12-13H2,1-4H3/b16-7+/t18-,20-/m0/s1
• InChI Key: GWDLJHLACNCUDH-XUTHLVSDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.52
• 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	+	0.9956	99.56%
Caco-2	+	0.6821	68.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6259	62.59%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.6883	68.83%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8778	87.78%
P-glycoprotein inhibitior	-	0.7267	72.67%
P-glycoprotein substrate	-	0.7532	75.32%
CYP3A4 substrate	+	0.6091	60.91%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.7534	75.34%
CYP3A4 inhibition	+	0.6138	61.38%
CYP2C9 inhibition	-	0.7831	78.31%
CYP2C19 inhibition	-	0.5673	56.73%
CYP2D6 inhibition	-	0.8973	89.73%
CYP1A2 inhibition	-	0.7035	70.35%
CYP2C8 inhibition	+	0.5405	54.05%
CYP inhibitory promiscuity	+	0.5526	55.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.7865	78.65%
Skin irritation	-	0.5520	55.20%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6724	67.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4242	42.42%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6121	61.21%
skin sensitisation	+	0.5502	55.02%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7854	78.54%
Acute Oral Toxicity (c)	III	0.7197	71.97%
Estrogen receptor binding	+	0.5716	57.16%
Androgen receptor binding	-	0.5894	58.94%
Thyroid receptor binding	+	0.7415	74.15%
Glucocorticoid receptor binding	+	0.5786	57.86%
Aromatase binding	+	0.5301	53.01%
PPAR gamma	+	0.7286	72.86%
Honey bee toxicity	-	0.9108	91.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5632	56.32%
Fish aquatic toxicity	+	0.9766	97.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.00%	97.25%
CHEMBL2039	P27338	Monoamine oxidase B	94.41%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.66%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.27%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.92%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.77%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.51%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11055856
• LOTUS: LTS0165689
• wikiData: Q104402599