(1S)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

Details

• Internal ID: 4665c73e-da40-46fb-9759-15806b106990
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (1S)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(C(CC1)C=O)(C)C
• SMILES (Isomeric): CC1=CC([C@H](CC1)C=O)(C)C
• InChI: InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1
• InChI Key: FDSNFOIVNIUNDP-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 1
• 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	+	0.9947	99.47%
Caco-2	+	0.8179	81.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5032	50.32%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	-	0.3150	31.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9046	90.46%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.9690	96.90%
CYP3A4 substrate	-	0.5467	54.67%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8100	81.00%
CYP3A4 inhibition	-	0.9366	93.66%
CYP2C9 inhibition	-	0.8955	89.55%
CYP2C19 inhibition	-	0.8570	85.70%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8088	80.88%
CYP2C8 inhibition	-	0.9542	95.42%
CYP inhibitory promiscuity	-	0.7087	70.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5466	54.66%
Eye corrosion	-	0.8472	84.72%
Eye irritation	+	0.8522	85.22%
Skin irritation	+	0.8615	86.15%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6309	63.09%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5823	58.23%
skin sensitisation	+	0.9335	93.35%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6060	60.60%
Acute Oral Toxicity (c)	III	0.8690	86.90%
Estrogen receptor binding	-	0.9097	90.97%
Androgen receptor binding	-	0.8473	84.73%
Thyroid receptor binding	-	0.8671	86.71%
Glucocorticoid receptor binding	-	0.8845	88.45%
Aromatase binding	-	0.9112	91.12%
PPAR gamma	-	0.8961	89.61%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	91.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.93%	94.80%
CHEMBL1871	P10275	Androgen Receptor	80.98%	96.43%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 11008120
• NPASS: NPC278417