4-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)cyclohexene-1-carbaldehyde

Details

• Internal ID: 7e85212b-d990-493f-ad0c-1960171d5363
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(2,5-dihydroxy-6-methylhept-6-en-2-yl)cyclohexene-1-carbaldehyde
• InChI: InChI=1S/C15H24O3/c1-11(2)14(17)8-9-15(3,18)13-6-4-12(10-16)5-7-13/h4,10,13-14,17-18H,1,5-9H2,2-3H3
• InChI Key: AVEPYPSIVQCFOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.5674	56.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7705	77.05%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6069	60.69%
BSEP inhibitior	-	0.7585	75.85%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.7420	74.20%
CYP3A4 substrate	+	0.5431	54.31%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8476	84.76%
CYP3A4 inhibition	-	0.6803	68.03%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	-	0.8682	86.82%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8179	81.79%
CYP2C8 inhibition	-	0.7957	79.57%
CYP inhibitory promiscuity	-	0.8562	85.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6189	61.89%
Eye corrosion	-	0.9528	95.28%
Eye irritation	-	0.6829	68.29%
Skin irritation	-	0.6380	63.80%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5117	51.17%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	+	0.8267	82.67%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5456	54.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5566	55.66%
Acute Oral Toxicity (c)	III	0.8155	81.55%
Estrogen receptor binding	-	0.7571	75.71%
Androgen receptor binding	-	0.8069	80.69%
Thyroid receptor binding	-	0.6017	60.17%
Glucocorticoid receptor binding	+	0.7238	72.38%
Aromatase binding	-	0.6272	62.72%
PPAR gamma	+	0.5524	55.24%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9836	98.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.24%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.02%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	87.45%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.48%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.23%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.00%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Gochnatia vernonioides

Cross-Links

• PubChem: 162919225
• LOTUS: LTS0036223
• wikiData: Q104919416