5,5,8a-Trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

Details

• Internal ID: f86651c6-4c46-4d4b-9264-3df2ac04b413
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C2C=O)C=O)C)C
• SMILES (Isomeric): C[C@@]12CCCC(C1CCC(=C2C=O)C=O)(C)C
• InChI: InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13?,15-/m0/s1
• InChI Key: AJDMJBJWEHIWMK-WUJWULDRSA-N
• Popularity: 1 reference 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): 34.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (8aR)-5,5,8a-Trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
• 5,5,8a-Trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8984	89.84%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5082	50.82%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.8314	83.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	-	0.9293	92.93%
P-glycoprotein substrate	-	0.9443	94.43%
CYP3A4 substrate	+	0.5388	53.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.8484	84.84%
CYP2C9 inhibition	-	0.7153	71.53%
CYP2C19 inhibition	+	0.5522	55.22%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8494	84.94%
CYP2C8 inhibition	-	0.8562	85.62%
CYP inhibitory promiscuity	-	0.6175	61.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.8527	85.27%
Skin irritation	-	0.6040	60.40%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5178	51.78%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5219	52.19%
skin sensitisation	+	0.8445	84.45%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6239	62.39%
Acute Oral Toxicity (c)	III	0.7284	72.84%
Estrogen receptor binding	-	0.6461	64.61%
Androgen receptor binding	-	0.6699	66.99%
Thyroid receptor binding	-	0.6013	60.13%
Glucocorticoid receptor binding	-	0.7692	76.92%
Aromatase binding	-	0.6082	60.82%
PPAR gamma	-	0.5619	56.19%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.99%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.65%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL233	P35372	Mu opioid receptor	82.64%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.54%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.51%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.09%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Warburgia salutaris

Cross-Links

• PubChem: 145814
• LOTUS: LTS0077531
• wikiData: Q82959448