Methyl 4-(hydroxymethyl)azulene-1-carboxylate

Details

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Internal ID ed60bce9-8f12-4272-a28d-261b52055e27
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
IUPAC Name methyl 4-(hydroxymethyl)azulene-1-carboxylate
SMILES (Canonical) COC(=O)C1=CC=C2C1=CC=CC=C2CO
SMILES (Isomeric) COC(=O)C1=CC=C2C1=CC=CC=C2CO
InChI InChI=1S/C13H12O3/c1-16-13(15)12-7-6-10-9(8-14)4-2-3-5-11(10)12/h2-7,14H,8H2,1H3
InChI Key DEUFUBQEEUFSGW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H12O3
Molecular Weight 216.23 g/mol
Exact Mass 216.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.07
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 Methyl 4-(hydroxymethyl)azulene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.8572 85.72%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6047 60.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9184 91.84%
OATP1B3 inhibitior + 0.9599 95.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7221 72.21%
P-glycoprotein inhibitior - 0.9376 93.76%
P-glycoprotein substrate - 0.8354 83.54%
CYP3A4 substrate - 0.5267 52.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7969 79.69%
CYP3A4 inhibition - 0.9591 95.91%
CYP2C9 inhibition - 0.8654 86.54%
CYP2C19 inhibition - 0.8513 85.13%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition + 0.5563 55.63%
CYP2C8 inhibition - 0.7492 74.92%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.6802 68.02%
Eye corrosion - 0.5832 58.32%
Eye irritation + 0.9229 92.29%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.7696 76.96%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7077 70.77%
Micronuclear - 0.7559 75.59%
Hepatotoxicity - 0.5583 55.83%
skin sensitisation - 0.6326 63.26%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.6661 66.61%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.8217 82.17%
Androgen receptor binding - 0.5143 51.43%
Thyroid receptor binding - 0.6108 61.08%
Glucocorticoid receptor binding + 0.6108 61.08%
Aromatase binding + 0.6192 61.92%
PPAR gamma - 0.6390 63.90%
Honey bee toxicity - 0.9657 96.57%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.6560 65.60%

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 97.13% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.46% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.85% 94.73%
CHEMBL2535 P11166 Glucose transporter 85.56% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.52% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.18% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.02% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.84% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.24% 96.00%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%

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 85822405
LOTUS LTS0218746
wikiData Q104977532