(1S,4aR,8aR)-6-formyl-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: d7432286-a57c-4d08-91d0-d4d06ed53a1e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1S,4aR,8aR)-6-formyl-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC(=C2)C=O)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@]([C@@H]1CCC(=C2)C=O)(C)C(=O)O
• InChI: InChI=1S/C14H20O3/c1-13-6-3-7-14(2,12(16)17)11(13)5-4-10(8-13)9-15/h8-9,11H,3-7H2,1-2H3,(H,16,17)/t11-,13-,14+/m1/s1
• InChI Key: IFJPLGPKWWYSHR-BNOWGMLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.80
• 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	+	0.9944	99.44%
Caco-2	+	0.8038	80.38%
Blood Brain Barrier	+	0.6605	66.05%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.8114	81.14%
OATP1B3 inhibitior	-	0.2256	22.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5402	54.02%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.9157	91.57%
CYP3A4 substrate	+	0.5124	51.24%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.8529	85.29%
CYP2C9 inhibition	-	0.7169	71.69%
CYP2C19 inhibition	-	0.7709	77.09%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	-	0.8136	81.36%
CYP inhibitory promiscuity	-	0.9284	92.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5735	57.35%
Eye corrosion	-	0.9681	96.81%
Eye irritation	-	0.6613	66.13%
Skin irritation	-	0.6551	65.51%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6552	65.52%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5769	57.69%
skin sensitisation	+	0.8228	82.28%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5966	59.66%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4686	46.86%
Acute Oral Toxicity (c)	III	0.6966	69.66%
Estrogen receptor binding	-	0.6370	63.70%
Androgen receptor binding	-	0.5904	59.04%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	-	0.6830	68.30%
Aromatase binding	-	0.6423	64.23%
PPAR gamma	+	0.5491	54.91%
Honey bee toxicity	-	0.9720	97.20%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
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	91.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.87%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.51%	91.19%

Plants that contains it

• Thuja standishii

Cross-Links

• PubChem: 10130910
• LOTUS: LTS0232437
• wikiData: Q105112212