(5S)-2-methyl-5-[(E)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one

Details

Top
Internal ID 99a5608d-1307-431a-b89e-c666d1346a1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (5S)-2-methyl-5-[(E)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
SMILES (Canonical) CC1=CCC(CC1=O)C(=CC(=O)CC(C)C)C
SMILES (Isomeric) CC1=CC[C@@H](CC1=O)/C(=C/C(=O)CC(C)C)/C
InChI InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8+/t13-/m0/s1
InChI Key KXTCYNARSLCXMW-RPHSKFLZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (5S)-2-methyl-5-[(E)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.8056 80.56%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7411 74.11%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.9303 93.03%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6105 61.05%
P-glycoprotein inhibitior - 0.9171 91.71%
P-glycoprotein substrate - 0.7419 74.19%
CYP3A4 substrate - 0.5232 52.32%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.9057 90.57%
CYP2C9 inhibition - 0.8207 82.07%
CYP2C19 inhibition - 0.7437 74.37%
CYP2D6 inhibition - 0.8799 87.99%
CYP1A2 inhibition - 0.8006 80.06%
CYP2C8 inhibition - 0.9634 96.34%
CYP inhibitory promiscuity - 0.7606 76.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6340 63.40%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.8866 88.66%
Eye irritation - 0.6214 62.14%
Skin irritation + 0.5664 56.64%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7012 70.12%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation + 0.9244 92.44%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5098 50.98%
Acute Oral Toxicity (c) II 0.4940 49.40%
Estrogen receptor binding - 0.7791 77.91%
Androgen receptor binding - 0.6806 68.06%
Thyroid receptor binding - 0.6679 66.79%
Glucocorticoid receptor binding - 0.8193 81.93%
Aromatase binding - 0.7693 76.93%
PPAR gamma - 0.5975 59.75%
Honey bee toxicity - 0.9339 93.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9740 97.40%

Targets

Top

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 96.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.29% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.57% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.75% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.01% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.26% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.78% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.59% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.12% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.11% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.98% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.42% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%

Plants that contains it

Top
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.
Ginkgo biloba

Cross-Links

Top
PubChem 162960206
LOTUS LTS0241107
wikiData Q105147502