4-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one

Details

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Internal ID 1aa1373e-40c4-41e5-a953-2791855f80d7
Taxonomy Benzenoids > Tetralins
IUPAC Name 4-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical) CC1CC(=O)C2=CC=CC=C2C1O
SMILES (Isomeric) CC1CC(=O)C2=CC=CC=C2C1O
InChI InChI=1S/C11H12O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-5,7,11,13H,6H2,1H3
InChI Key ZSFNOECAMLAFMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O2
Molecular Weight 176.21 g/mol
Exact Mass 176.083729621 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-hydroxy-3-methyl-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 + 0.7714 77.14%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7781 77.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9301 93.01%
OATP1B3 inhibitior + 0.9722 97.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9220 92.20%
P-glycoprotein inhibitior - 0.9861 98.61%
P-glycoprotein substrate - 0.8818 88.18%
CYP3A4 substrate - 0.5658 56.58%
CYP2C9 substrate - 0.7622 76.22%
CYP2D6 substrate - 0.7765 77.65%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.6167 61.67%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition + 0.9509 95.09%
CYP2C8 inhibition - 0.9331 93.31%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7935 79.35%
Carcinogenicity (trinary) Non-required 0.5254 52.54%
Eye corrosion - 0.9318 93.18%
Eye irritation + 0.5607 56.07%
Skin irritation + 0.6597 65.97%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7900 79.00%
Micronuclear - 0.7075 70.75%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation + 0.8037 80.37%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5899 58.99%
Acute Oral Toxicity (c) III 0.6626 66.26%
Estrogen receptor binding - 0.9385 93.85%
Androgen receptor binding - 0.7593 75.93%
Thyroid receptor binding - 0.8329 83.29%
Glucocorticoid receptor binding - 0.9087 90.87%
Aromatase binding - 0.9350 93.50%
PPAR gamma - 0.6670 66.70%
Honey bee toxicity - 0.9381 93.81%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9038 90.38%

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 97.85% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.57% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.21% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.49% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.37% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.75% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.22% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.14% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.10% 97.25%

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.
Diospyros maritima

Cross-Links

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PubChem 123879231
LOTUS LTS0024902
wikiData Q105382486