5-Propan-2-ylbicyclo[3.1.0]hex-3-ene-2-carbaldehyde

Details

• Internal ID: f77a4ec6-16d8-4e87-a33e-bd2f72d5a890
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 5-propan-2-ylbicyclo[3.1.0]hex-3-ene-2-carbaldehyde
• SMILES (Canonical): CC(C)C12CC1C(C=C2)C=O
• SMILES (Isomeric): CC(C)C12CC1C(C=C2)C=O
• InChI: InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3-4,6-9H,5H2,1-2H3
• InChI Key: UQLNHDYBGCTZNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.5511	55.11%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6274	62.74%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9694	96.94%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9043	90.43%
CYP3A4 substrate	-	0.5701	57.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.8429	84.29%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.8161	81.61%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.7277	72.77%
CYP2C8 inhibition	-	0.9775	97.75%
CYP inhibitory promiscuity	-	0.8514	85.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6336	63.36%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	+	0.7141	71.41%
Eye irritation	+	0.7618	76.18%
Skin irritation	+	0.8122	81.22%
Skin corrosion	-	0.8481	84.81%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7398	73.98%
Micronuclear	-	0.7751	77.51%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.9361	93.61%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6670	66.70%
Nephrotoxicity	-	0.5969	59.69%
Acute Oral Toxicity (c)	III	0.7272	72.72%
Estrogen receptor binding	-	0.8751	87.51%
Androgen receptor binding	-	0.6677	66.77%
Thyroid receptor binding	-	0.7572	75.72%
Glucocorticoid receptor binding	-	0.8545	85.45%
Aromatase binding	-	0.8753	87.53%
PPAR gamma	-	0.8548	85.48%
Honey bee toxicity	-	0.6328	63.28%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9304	93.04%

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	94.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.88%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL268	P43235	Cathepsin K	85.67%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.48%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.14%	90.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.82%	94.80%
CHEMBL4208	P20618	Proteasome component C5	82.56%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.20%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.92%	85.14%

Plants that contains it

• Rhododendron groenlandicum
• Teucrium leucocladum

Cross-Links

• PubChem: 6429043
• LOTUS: LTS0018303
• wikiData: Q105277325