(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde

Details

• Internal ID: 44298890-325f-4add-a012-d8914be67b2f
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
• SMILES (Canonical): CC1=CCC(C=CCC2(C(O2)CC1)C=O)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C/C[C@@]2([C@H](O2)CC1)C=O)(C)C
• InChI: InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3/b8-4+,12-7+/t13-,15+/m1/s1
• InChI Key: VVWHSNOLOHXZLS-NLWJVXMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7325	73.25%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3638	36.38%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9690	96.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7126	71.26%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.8722	87.22%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7563	75.63%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	+	0.5597	55.97%
CYP2C19 inhibition	+	0.6656	66.56%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	+	0.7638	76.38%
CYP2C8 inhibition	-	0.7676	76.76%
CYP inhibitory promiscuity	-	0.8713	87.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5830	58.30%
Eye corrosion	-	0.9315	93.15%
Eye irritation	-	0.6261	62.61%
Skin irritation	+	0.5292	52.92%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6166	61.66%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6814	68.14%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7120	71.20%
Acute Oral Toxicity (c)	III	0.6763	67.63%
Estrogen receptor binding	-	0.6328	63.28%
Androgen receptor binding	-	0.7107	71.07%
Thyroid receptor binding	-	0.5437	54.37%
Glucocorticoid receptor binding	-	0.6953	69.53%
Aromatase binding	-	0.6148	61.48%
PPAR gamma	-	0.5943	59.43%
Honey bee toxicity	-	0.8968	89.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8674	86.74%

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	92.94%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.04%	89.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.61%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.54%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.03%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.82%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162992712
• LOTUS: LTS0047967
• wikiData: Q105297925