5,6,8a-trimethyl-4,4a,7,8-tetrahydro-1H-naphthalene-1,2-dicarbaldehyde

Details

• Internal ID: 6d913528-b64c-494f-932b-a747490b5821
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 5,6,8a-trimethyl-4,4a,7,8-tetrahydro-1H-naphthalene-1,2-dicarbaldehyde
• InChI: InChI=1S/C15H20O2/c1-10-6-7-15(3)13(11(10)2)5-4-12(8-16)14(15)9-17/h4,8-9,13-14H,5-7H2,1-3H3
• InChI Key: CFIOXBXABWFAIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• 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	+	0.9967	99.67%
Caco-2	+	0.8823	88.23%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4376	43.76%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.8899	88.99%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7184	71.84%
P-glycoprotein inhibitior	-	0.9412	94.12%
P-glycoprotein substrate	-	0.8796	87.96%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7941	79.41%
CYP2C9 inhibition	-	0.7645	76.45%
CYP2C19 inhibition	-	0.5398	53.98%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8128	81.28%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.6527	65.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.9414	94.14%
Skin irritation	-	0.5778	57.78%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6091	60.91%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5720	57.20%
skin sensitisation	+	0.7996	79.96%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.7799	77.99%
Estrogen receptor binding	-	0.5845	58.45%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5969	59.69%
Glucocorticoid receptor binding	-	0.7625	76.25%
Aromatase binding	-	0.5908	59.08%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.71%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.85%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.73%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.18%	97.09%

Plants that contains it

• Canella winterana

Cross-Links

• PubChem: 14543711
• LOTUS: LTS0111667
• wikiData: Q104956607