(4-Methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate

Details

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Internal ID eded125a-be35-4a5e-ac3b-f0cd372f3200
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate
SMILES (Canonical) CC1CC(C2(C1C2)C(C)C)OC(=O)C
SMILES (Isomeric) CC1CC(C2(C1C2)C(C)C)OC(=O)C
InChI InChI=1S/C12H20O2/c1-7(2)12-6-10(12)8(3)5-11(12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3
InChI Key AOMMSUWGNMJJJK-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20O2
Molecular Weight 196.29 g/mol
Exact Mass 196.146329876 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.62
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 (4-Methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 + 0.7687 76.87%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7205 72.05%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.9434 94.34%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9568 95.68%
P-glycoprotein inhibitior - 0.9529 95.29%
P-glycoprotein substrate - 0.9067 90.67%
CYP3A4 substrate + 0.5745 57.45%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.8782 87.82%
CYP2C19 inhibition - 0.6228 62.28%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.8674 86.74%
CYP2C8 inhibition - 0.9228 92.28%
CYP inhibitory promiscuity - 0.9643 96.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7830 78.30%
Carcinogenicity (trinary) Non-required 0.5471 54.71%
Eye corrosion - 0.8999 89.99%
Eye irritation + 0.9058 90.58%
Skin irritation + 0.6174 61.74%
Skin corrosion - 0.9761 97.61%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6215 62.15%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.7724 77.24%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.4501 45.01%
Acute Oral Toxicity (c) III 0.3886 38.86%
Estrogen receptor binding - 0.7900 79.00%
Androgen receptor binding - 0.6613 66.13%
Thyroid receptor binding - 0.7467 74.67%
Glucocorticoid receptor binding - 0.8106 81.06%
Aromatase binding - 0.8959 89.59%
PPAR gamma - 0.8247 82.47%
Honey bee toxicity - 0.6702 67.02%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9826 98.26%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.27% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.19% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 90.85% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.77% 91.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.42% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.05% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.93% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.24% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.64% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.06% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.57% 96.95%
CHEMBL2581 P07339 Cathepsin D 80.63% 98.95%

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.
Helichrysum ambiguum

Cross-Links

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PubChem 129719649
LOTUS LTS0029851
wikiData Q104915788