Methyl 4-methylazulene-1-carboxylate

Details

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Internal ID b6cbf906-9b9a-4a53-9421-e977401c18b8
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
IUPAC Name methyl 4-methylazulene-1-carboxylate
SMILES (Canonical) CC1=CC=CC=C2C1=CC=C2C(=O)OC
SMILES (Isomeric) CC1=CC=CC=C2C1=CC=C2C(=O)OC
InChI InChI=1S/C13H12O2/c1-9-5-3-4-6-11-10(9)7-8-12(11)13(14)15-2/h3-8H,1-2H3
InChI Key VECUFUHSQSGXTO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C13H12O2
Molecular Weight 200.23 g/mol
Exact Mass 200.083729621 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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10527-06-7
SCHEMBL2267132
1-carbomethoxy-4-methyl-azulene
DTXSID00558132

2D Structure

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2D Structure of Methyl 4-methylazulene-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 + 1.0000 100.00%
Caco-2 + 0.9114 91.14%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.4730 47.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9420 94.20%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6788 67.88%
P-glycoprotein inhibitior - 0.9264 92.64%
P-glycoprotein substrate - 0.9259 92.59%
CYP3A4 substrate - 0.5320 53.20%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8240 82.40%
CYP3A4 inhibition - 0.9575 95.75%
CYP2C9 inhibition - 0.8924 89.24%
CYP2C19 inhibition - 0.8834 88.34%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition + 0.6100 61.00%
CYP2C8 inhibition - 0.5593 55.93%
CYP inhibitory promiscuity - 0.9165 91.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6610 66.10%
Carcinogenicity (trinary) Non-required 0.6262 62.62%
Eye corrosion + 0.6919 69.19%
Eye irritation + 0.9719 97.19%
Skin irritation + 0.5402 54.02%
Skin corrosion - 0.9054 90.54%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4610 46.10%
Micronuclear - 0.7449 74.49%
Hepatotoxicity + 0.5312 53.12%
skin sensitisation + 0.5805 58.05%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.6704 67.04%
Acute Oral Toxicity (c) III 0.6384 63.84%
Estrogen receptor binding + 0.5494 54.94%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6652 66.52%
Glucocorticoid receptor binding - 0.5427 54.27%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.7865 78.65%
Honey bee toxicity - 0.9749 97.49%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8308 83.08%

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 95.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.29% 91.11%
CHEMBL2535 P11166 Glucose transporter 88.43% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.39% 90.24%
CHEMBL4208 P20618 Proteasome component C5 87.50% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.92% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.22% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.57% 96.09%
CHEMBL5028 O14672 ADAM10 83.76% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.96% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.59% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.37% 96.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.73% 93.65%

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
Helichrysum ambiguum
Leiocarpa leptolepis
Neolitsea aciculata

Cross-Links

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PubChem 14262771
LOTUS LTS0101681
wikiData Q82440304