3,8-Dimethylazulene-1-carbaldehyde

Details

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Internal ID 23f6ab32-34a6-4bc7-ac28-09c9226e08d4
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
IUPAC Name 3,8-dimethylazulene-1-carbaldehyde
SMILES (Canonical) CC1=CC=CC=C2C1=C(C=C2C)C=O
SMILES (Isomeric) CC1=CC=CC=C2C1=C(C=C2C)C=O
InChI InChI=1S/C13H12O/c1-9-5-3-4-6-12-10(2)7-11(8-14)13(9)12/h3-8H,1-2H3
InChI Key FUYQZVHTGPRRKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H12O
Molecular Weight 184.23 g/mol
Exact Mass 184.088815002 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,8-Dimethylazulene-1-carbaldehyde

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 + 0.9223 92.23%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.6715 67.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.9689 96.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7030 70.30%
P-glycoprotein inhibitior - 0.9543 95.43%
P-glycoprotein substrate - 0.9370 93.70%
CYP3A4 substrate - 0.6213 62.13%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.7303 73.03%
CYP3A4 inhibition - 0.9167 91.67%
CYP2C9 inhibition - 0.9292 92.92%
CYP2C19 inhibition - 0.8614 86.14%
CYP2D6 inhibition - 0.8843 88.43%
CYP1A2 inhibition + 0.5349 53.49%
CYP2C8 inhibition - 0.7647 76.47%
CYP inhibitory promiscuity - 0.8819 88.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.5634 56.34%
Eye corrosion + 0.8671 86.71%
Eye irritation + 0.9819 98.19%
Skin irritation + 0.7679 76.79%
Skin corrosion - 0.8520 85.20%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4682 46.82%
Micronuclear - 0.6126 61.26%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.8506 85.06%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.5442 54.42%
Acute Oral Toxicity (c) III 0.8798 87.98%
Estrogen receptor binding - 0.6590 65.90%
Androgen receptor binding - 0.4903 49.03%
Thyroid receptor binding - 0.5928 59.28%
Glucocorticoid receptor binding - 0.6332 63.32%
Aromatase binding - 0.6347 63.47%
PPAR gamma - 0.6835 68.35%
Honey bee toxicity - 0.9548 95.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8102 81.02%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.48% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.48% 94.73%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 87.65% 98.11%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 85.14% 81.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.02% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.92% 96.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.39% 93.65%
CHEMBL1951 P21397 Monoamine oxidase A 81.20% 91.49%
CHEMBL4208 P20618 Proteasome component C5 80.80% 90.00%
CHEMBL2535 P11166 Glucose transporter 80.41% 98.75%
CHEMBL1936 P10721 Stem cell growth factor receptor 80.13% 84.17%

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 85646916
LOTUS LTS0000060
wikiData Q105002186