1-[(4R)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone

Details

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Internal ID 576b4276-9450-4e94-b6d5-154ca6ef7831
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name 1-[(4R)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone
SMILES (Canonical) CC(=C)C1CC=C(C1)C(=O)C
SMILES (Isomeric) CC(=C)[C@@H]1CC=C(C1)C(=O)C
InChI InChI=1S/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5,9H,1,4,6H2,2-3H3/t9-/m1/s1
InChI Key BTXSVMBTNJSALB-SECBINFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O
Molecular Weight 150.22 g/mol
Exact Mass 150.104465066 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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1-[(4R)-4-Prop-1-en-2-ylcyclopenten-1-yl]ethanone

2D Structure

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2D Structure of 1-[(4R)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 + 0.6998 69.98%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4569 45.69%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.9594 95.94%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8365 83.65%
P-glycoprotein inhibitior - 0.9772 97.72%
P-glycoprotein substrate - 0.9207 92.07%
CYP3A4 substrate - 0.6486 64.86%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.8877 88.77%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.7340 73.40%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.6764 67.64%
CYP2C8 inhibition - 0.9828 98.28%
CYP inhibitory promiscuity - 0.7093 70.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5917 59.17%
Carcinogenicity (trinary) Non-required 0.5684 56.84%
Eye corrosion + 0.7833 78.33%
Eye irritation + 0.9543 95.43%
Skin irritation + 0.8178 81.78%
Skin corrosion - 0.8242 82.42%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6273 62.73%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation + 0.9193 91.93%
Respiratory toxicity - 0.8889 88.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.6497 64.97%
Acute Oral Toxicity (c) III 0.4138 41.38%
Estrogen receptor binding - 0.9753 97.53%
Androgen receptor binding - 0.8043 80.43%
Thyroid receptor binding - 0.9234 92.34%
Glucocorticoid receptor binding - 0.9457 94.57%
Aromatase binding - 0.8147 81.47%
PPAR gamma - 0.9448 94.48%
Honey bee toxicity - 0.9343 93.43%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9615 96.15%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.03% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.71% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.71% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 83.90% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.85% 96.95%

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.
Eucalyptus globulus

Cross-Links

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PubChem 45085850
NPASS NPC24241
LOTUS LTS0150590
wikiData Q104945948