4-hydroxy-3-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one

Details

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Internal ID 2043bdec-b8eb-47b7-8d5b-2ba0f21836a7
Taxonomy Benzenoids > Tetralins
IUPAC Name 4-hydroxy-3-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical) CC(=CCC1CC(=O)C2=CC=CC=C2C1O)C
SMILES (Isomeric) CC(=CCC1CC(=O)C2=CC=CC=C2C1O)C
InChI InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,15,17H,8-9H2,1-2H3
InChI Key LBJSSKOQMCUURJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H18O2
Molecular Weight 230.30 g/mol
Exact Mass 230.130679813 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 2
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 4-hydroxy-3-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one

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 + 0.8910 89.10%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8463 84.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9598 95.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8520 85.20%
P-glycoprotein inhibitior - 0.9391 93.91%
P-glycoprotein substrate - 0.8002 80.02%
CYP3A4 substrate - 0.5216 52.16%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.7957 79.57%
CYP3A4 inhibition - 0.7040 70.40%
CYP2C9 inhibition + 0.6290 62.90%
CYP2C19 inhibition + 0.7182 71.82%
CYP2D6 inhibition - 0.5841 58.41%
CYP1A2 inhibition + 0.8116 81.16%
CYP2C8 inhibition - 0.9041 90.41%
CYP inhibitory promiscuity + 0.8002 80.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8335 83.35%
Carcinogenicity (trinary) Non-required 0.6890 68.90%
Eye corrosion - 0.9837 98.37%
Eye irritation + 0.5726 57.26%
Skin irritation - 0.5933 59.33%
Skin corrosion - 0.9040 90.40%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5409 54.09%
Micronuclear - 0.7482 74.82%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation + 0.8764 87.64%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.7197 71.97%
Acute Oral Toxicity (c) III 0.6925 69.25%
Estrogen receptor binding - 0.7618 76.18%
Androgen receptor binding - 0.6408 64.08%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.6929 69.29%
Aromatase binding - 0.7895 78.95%
PPAR gamma + 0.5265 52.65%
Honey bee toxicity - 0.8974 89.74%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9848 98.48%

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 97.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.71% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.10% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.93% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.86% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 85.78% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.67% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%

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.
Lippia origanoides

Cross-Links

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PubChem 75059649
LOTUS LTS0144049
wikiData Q105149368