2-Formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: 61b5ddea-698f-4395-b273-0abf72c0882b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C(C2C(=O)O)C=O)C)C
• InChI: InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)
• InChI Key: LRXXFRKMFULWQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7866	78.66%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.7945	79.45%
OATP1B3 inhibitior	-	0.2788	27.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9111	91.11%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.9431	94.31%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.9118	91.18%
CYP3A4 inhibition	-	0.8465	84.65%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.7376	73.76%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.8709	87.09%
CYP2C8 inhibition	-	0.7570	75.70%
CYP inhibitory promiscuity	-	0.8446	84.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8922	89.22%
Skin irritation	-	0.5144	51.44%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6882	68.82%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	+	0.8504	85.04%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	III	0.7453	74.53%
Estrogen receptor binding	+	0.5651	56.51%
Androgen receptor binding	-	0.5560	55.60%
Thyroid receptor binding	-	0.5320	53.20%
Glucocorticoid receptor binding	-	0.5942	59.42%
Aromatase binding	-	0.7961	79.61%
PPAR gamma	+	0.6682	66.82%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.05%	95.50%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 163025394
• LOTUS: LTS0269680
• wikiData: Q105156380