1-Methoxycarbonylazulene-4-carboxylic acid

Details

• Internal ID: f38f9065-7775-43c3-b5ed-7708aaee3f8a
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
• IUPAC Name: 1-methoxycarbonylazulene-4-carboxylic acid
• SMILES (Canonical): COC(=O)C1=CC=C2C1=CC=CC=C2C(=O)O
• SMILES (Isomeric): COC(=O)C1=CC=C2C1=CC=CC=C2C(=O)O
• InChI: InChI=1S/C13H10O4/c1-17-13(16)11-7-6-9-8(11)4-2-3-5-10(9)12(14)15/h2-7H,1H3,(H,14,15)
• InChI Key: NKQJRPOPJCWLRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₄
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• 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	+	0.9790	97.90%
Caco-2	+	0.6834	68.34%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.6279	62.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7909	79.09%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.9205	92.05%
CYP3A4 substrate	-	0.6688	66.88%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.9578	95.78%
CYP2C9 inhibition	-	0.8919	89.19%
CYP2C19 inhibition	-	0.9272	92.72%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	+	0.5537	55.37%
CYP2C8 inhibition	-	0.6203	62.03%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6874	68.74%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	-	0.6958	69.58%
Eye irritation	+	0.9820	98.20%
Skin irritation	-	0.6055	60.55%
Skin corrosion	-	0.7621	76.21%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8396	83.96%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.6937	69.37%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7973	79.73%
Acute Oral Toxicity (c)	II	0.4675	46.75%
Estrogen receptor binding	+	0.8769	87.69%
Androgen receptor binding	+	0.5519	55.19%
Thyroid receptor binding	-	0.6841	68.41%
Glucocorticoid receptor binding	-	0.4705	47.05%
Aromatase binding	+	0.5284	52.84%
PPAR gamma	-	0.6581	65.81%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.9019	90.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.47%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.30%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.87%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.93%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.92%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL5028	O14672	ADAM10	82.77%	97.50%
CHEMBL4208	P20618	Proteasome component C5	82.63%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.38%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%

Plants that contains it

• Calypogeia azurea

Cross-Links

• PubChem: 85646907
• LOTUS: LTS0247888
• wikiData: Q105180806