rel-(2E)-2-Methyl-5-[(1R,2S,4S)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-2-pentenal

Details

• Internal ID: 7b6fa882-efdd-4b81-8c1d-1792e6e7738e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enal
• InChI: InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5+/t13-,14+,15+/m0/s1
• InChI Key: YFOIGZMLDYUPOI-PPUYGKSJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 59331-82-7
• rel-(2E)-2-Methyl-5-[(1R,2S,4S)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-2-pentenal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7023	70.23%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6146	61.46%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8668	86.68%
OATP1B3 inhibitior	+	0.8175	81.75%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5567	55.67%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.6823	68.23%
CYP3A4 substrate	+	0.6063	60.63%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.9276	92.76%
CYP2C9 inhibition	-	0.8919	89.19%
CYP2C19 inhibition	-	0.8495	84.95%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.7598	75.98%
CYP2C8 inhibition	-	0.8826	88.26%
CYP inhibitory promiscuity	-	0.7583	75.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5408	54.08%
Eye corrosion	-	0.8805	88.05%
Eye irritation	-	0.5872	58.72%
Skin irritation	+	0.5211	52.11%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4430	44.30%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.9081	90.81%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4657	46.57%
Acute Oral Toxicity (c)	III	0.8504	85.04%
Estrogen receptor binding	-	0.7400	74.00%
Androgen receptor binding	-	0.7216	72.16%
Thyroid receptor binding	-	0.7504	75.04%
Glucocorticoid receptor binding	+	0.6118	61.18%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.8773	87.73%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.82%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.05%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.65%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.81%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.39%	91.19%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 163021377
• LOTUS: LTS0001313
• wikiData: Q105347715