Bicyclo[4.2.0]oct-1-ene, exo-7-[(1E)-propenyl]-

Details

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Internal ID 2b26aafd-73c0-41f8-ab4b-240c44724f9e
Taxonomy Hydrocarbons > Polycyclic hydrocarbons
IUPAC Name 7-[(E)-prop-1-enyl]bicyclo[4.2.0]oct-1-ene
SMILES (Canonical) CC=CC1CC2=CCCCC12
SMILES (Isomeric) C/C=C/C1CC2=CCCCC12
InChI InChI=1S/C11H16/c1-2-5-9-8-10-6-3-4-7-11(9)10/h2,5-6,9,11H,3-4,7-8H2,1H3/b5-2+
InChI Key SNPMSYLGYWTIEZ-GORDUTHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H16
Molecular Weight 148.24 g/mol
Exact Mass 148.125200510 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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SNPMSYLGYWTIEZ-GORDUTHDSA-N
7-[(1E)-1-Propenyl]bicyclo[4.2.0]oct-1-ene #
exo-7-(trans-1-Propenyl)bicyclo[4.2.0]oct-1(2)-ene

2D Structure

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2D Structure of Bicyclo[4.2.0]oct-1-ene, exo-7-[(1E)-propenyl]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.7866 78.66%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.7022 70.22%
OATP2B1 inhibitior - 0.8477 84.77%
OATP1B1 inhibitior + 0.9322 93.22%
OATP1B3 inhibitior + 0.9627 96.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9277 92.77%
P-glycoprotein inhibitior - 0.9893 98.93%
P-glycoprotein substrate - 0.9028 90.28%
CYP3A4 substrate - 0.6545 65.45%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.7228 72.28%
CYP3A4 inhibition - 0.9166 91.66%
CYP2C9 inhibition - 0.8603 86.03%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.6360 63.60%
CYP2C8 inhibition - 0.8761 87.61%
CYP inhibitory promiscuity - 0.6290 62.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Warning 0.4679 46.79%
Eye corrosion + 0.6012 60.12%
Eye irritation - 0.5436 54.36%
Skin irritation + 0.5943 59.43%
Skin corrosion - 0.9030 90.30%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3905 39.05%
Micronuclear - 0.9358 93.58%
Hepatotoxicity + 0.6335 63.35%
skin sensitisation + 0.9056 90.56%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6690 66.90%
Acute Oral Toxicity (c) III 0.7853 78.53%
Estrogen receptor binding - 0.9313 93.13%
Androgen receptor binding - 0.8270 82.70%
Thyroid receptor binding - 0.8932 89.32%
Glucocorticoid receptor binding - 0.7273 72.73%
Aromatase binding - 0.7940 79.40%
PPAR gamma - 0.8145 81.45%
Honey bee toxicity - 0.8882 88.82%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9791 97.91%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.39% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.93% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.51% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.68% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.16% 93.56%

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.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 5368398
NPASS NPC195697