4a-Methyl-5-oxo-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde

Details

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Internal ID e7cc901b-51fd-4fc1-8a54-0be8ca0e7ee4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 4a-methyl-5-oxo-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde
SMILES (Canonical) CC(C)C1CCC(=O)C2(C1C=C(CC2)C=O)C
SMILES (Isomeric) CC(C)C1CCC(=O)C2(C1C=C(CC2)C=O)C
InChI InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3
InChI Key VKUYCCPIQATDME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4a-Methyl-5-oxo-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-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 + 0.8715 87.15%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7350 73.50%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9055 90.55%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8420 84.20%
P-glycoprotein inhibitior - 0.9090 90.90%
P-glycoprotein substrate - 0.9342 93.42%
CYP3A4 substrate + 0.5101 51.01%
CYP2C9 substrate - 0.8329 83.29%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.7930 79.30%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.5510 55.10%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.8831 88.31%
CYP2C8 inhibition - 0.9389 93.89%
CYP inhibitory promiscuity - 0.8204 82.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5192 51.92%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8384 83.84%
Skin irritation + 0.5447 54.47%
Skin corrosion - 0.9755 97.55%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4344 43.44%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.7041 70.41%
skin sensitisation + 0.8210 82.10%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4838 48.38%
Acute Oral Toxicity (c) III 0.7037 70.37%
Estrogen receptor binding - 0.6419 64.19%
Androgen receptor binding - 0.5888 58.88%
Thyroid receptor binding - 0.6853 68.53%
Glucocorticoid receptor binding - 0.4767 47.67%
Aromatase binding - 0.7353 73.53%
PPAR gamma - 0.7911 79.11%
Honey bee toxicity - 0.9200 92.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9919 99.19%

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 94.20% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.47% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 91.23% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.40% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.27% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.37% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.71% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.49% 94.45%
CHEMBL1871 P10275 Androgen Receptor 83.86% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.00% 99.23%
CHEMBL4072 P07858 Cathepsin B 80.79% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.78% 97.09%

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.
Cosmos sulphureus

Cross-Links

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PubChem 162843663
LOTUS LTS0166393
wikiData Q105288106