4-(6-Methyl-4-oxohept-5-en-2-yl)cyclohexene-1-carboxylic acid

Details

Top
Internal ID 325f1aaa-cdf9-442f-9f27-a2a29c3a5e41
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 4-(6-methyl-4-oxohept-5-en-2-yl)cyclohexene-1-carboxylic acid
SMILES (Canonical) CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)O
SMILES (Isomeric) CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)O
InChI InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,17,18)
InChI Key CUUFUIWPYJIJGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.36
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-(6-Methyl-4-oxohept-5-en-2-yl)cyclohexene-1-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 + 0.7870 78.70%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8433 84.33%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.8812 88.12%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8728 87.28%
P-glycoprotein inhibitior - 0.9698 96.98%
P-glycoprotein substrate - 0.8489 84.89%
CYP3A4 substrate - 0.5698 56.98%
CYP2C9 substrate - 0.7076 70.76%
CYP2D6 substrate - 0.9102 91.02%
CYP3A4 inhibition - 0.7552 75.52%
CYP2C9 inhibition - 0.7569 75.69%
CYP2C19 inhibition - 0.8731 87.31%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.8021 80.21%
CYP2C8 inhibition - 0.9041 90.41%
CYP inhibitory promiscuity - 0.8764 87.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7866 78.66%
Carcinogenicity (trinary) Non-required 0.6633 66.33%
Eye corrosion - 0.9323 93.23%
Eye irritation - 0.5116 51.16%
Skin irritation - 0.6092 60.92%
Skin corrosion - 0.9866 98.66%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6952 69.52%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation + 0.7256 72.56%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.6164 61.64%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.5732 57.32%
Acute Oral Toxicity (c) III 0.6031 60.31%
Estrogen receptor binding - 0.8361 83.61%
Androgen receptor binding + 0.5945 59.45%
Thyroid receptor binding - 0.6074 60.74%
Glucocorticoid receptor binding - 0.6115 61.15%
Aromatase binding - 0.8795 87.95%
PPAR gamma - 0.5052 50.52%
Honey bee toxicity - 0.8913 89.13%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.8700 87.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.22% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.36% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.19% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.17% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.13% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.40% 99.17%

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.
Abies sachalinensis

Cross-Links

Top
PubChem 15558835
LOTUS LTS0046359
wikiData Q104970505