1-Methoxycarbonylazulene-4-carboxylic acid

Details

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of 1-Methoxycarbonylazulene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Calypogeia azurea

Cross-Links

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PubChem 85646907
LOTUS LTS0247888
wikiData Q105180806