(E)-6-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylhept-2-enal

Details

• Internal ID: 8088cbae-3332-4add-a7c5-9b2f03a5a699
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-6-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylhept-2-enal
• InChI: InChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-15,17H,4,6-8H2,1-3H3/b12-5+
• InChI Key: LOASZGGVHRACQA-LFYBBSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8330	83.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7869	78.69%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6606	66.06%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.8032	80.32%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.6763	67.63%
CYP2C9 inhibition	-	0.7815	78.15%
CYP2C19 inhibition	-	0.7971	79.71%
CYP2D6 inhibition	-	0.8025	80.25%
CYP1A2 inhibition	-	0.6312	63.12%
CYP2C8 inhibition	-	0.9713	97.13%
CYP inhibitory promiscuity	-	0.7074	70.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.9191	91.91%
Eye irritation	-	0.8648	86.48%
Skin irritation	+	0.5366	53.66%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3865	38.65%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	+	0.7878	78.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6584	65.84%
Acute Oral Toxicity (c)	III	0.7213	72.13%
Estrogen receptor binding	-	0.8294	82.94%
Androgen receptor binding	-	0.6657	66.57%
Thyroid receptor binding	-	0.6189	61.89%
Glucocorticoid receptor binding	-	0.5935	59.35%
Aromatase binding	-	0.8254	82.54%
PPAR gamma	-	0.5668	56.68%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9894	98.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.80%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.06%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.00%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.64%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.01%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.31%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.04%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.49%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%

Plants that contains it

• Pulicaria glutinosa

Cross-Links

• PubChem: 15143696
• LOTUS: LTS0162976
• wikiData: Q105154607