2,6,6-Tri(13C)methyl-(13C6)1-cyclohexene-1-(13C)carbaldehyde

Details

• Internal ID: e1f97bce-7229-4322-94a9-0b0efc0940d0
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
• SMILES (Canonical): CC1=C(C(CCC1)(C)C)C=O
• SMILES (Isomeric): [13CH3][13C]1=[13C]([13C]([13CH2][13CH2][13CH2]1)([13CH3])[13CH3])[13CH]=O
• InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChI Key: MOQGCGNUWBPGTQ-IIYFYTTLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 162.16 g/mol
• Exact Mass: 162.15366348 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.71
• 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	+	0.9951	99.51%
Caco-2	+	0.9490	94.90%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5203	52.03%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.7214	72.14%
OATP1B3 inhibitior	-	0.4214	42.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8744	87.44%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9842	98.42%
CYP3A4 substrate	-	0.5687	56.87%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	-	0.9546	95.46%
CYP2C9 inhibition	-	0.8872	88.72%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.8525	85.25%
CYP2C8 inhibition	-	0.9644	96.44%
CYP inhibitory promiscuity	-	0.7610	76.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.8835	88.35%
Eye irritation	+	0.9154	91.54%
Skin irritation	+	0.8196	81.96%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.7740	77.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.7001	70.01%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7232	72.32%
skin sensitisation	+	0.9313	93.13%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7919	79.19%
Acute Oral Toxicity (c)	III	0.8115	81.15%
Estrogen receptor binding	-	0.9668	96.68%
Androgen receptor binding	-	0.8714	87.14%
Thyroid receptor binding	-	0.8057	80.57%
Glucocorticoid receptor binding	-	0.9245	92.45%
Aromatase binding	-	0.8704	87.04%
PPAR gamma	-	0.9137	91.37%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.34%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	87.66%	89.63%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.57%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	81.49%	94.75%
CHEMBL1870	P28702	Retinoid X receptor beta	81.45%	95.00%

Plants that contains it

• Ephedra sinica

Cross-Links

• PubChem: 11228964
• NPASS: NPC901