(R)-2-(3-Methylene-4-pentenyl)-3,3-dimethyloxirane

Details

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Internal ID 6234e9ef-4a4e-4d83-9439-fb9bf0e7695c
Taxonomy Organoheterocyclic compounds > Epoxides
IUPAC Name (3R)-2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane
SMILES (Canonical) CC1(C(O1)CCC(=C)C=C)C
SMILES (Isomeric) CC1([C@H](O1)CCC(=C)C=C)C
InChI InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3/t9-/m1/s1
InChI Key DQGZGGZXMOFHLB-SECBINFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H16O
Molecular Weight 152.23 g/mol
Exact Mass 152.120115130 g/mol
Topological Polar Surface Area (TPSA) 12.50 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-2-(3-Methylene-4-pentenyl)-3,3-dimethyloxirane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 + 0.6313 63.13%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.4440 44.40%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.9100 91.00%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9272 92.72%
P-glycoprotein inhibitior - 0.9784 97.84%
P-glycoprotein substrate - 0.9389 93.89%
CYP3A4 substrate - 0.5831 58.31%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7659 76.59%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.6501 65.01%
CYP2C19 inhibition + 0.5186 51.86%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition + 0.5695 56.95%
CYP2C8 inhibition - 0.8475 84.75%
CYP inhibitory promiscuity - 0.6405 64.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6628 66.28%
Carcinogenicity (trinary) Non-required 0.5224 52.24%
Eye corrosion - 0.8056 80.56%
Eye irritation + 0.5380 53.80%
Skin irritation + 0.6569 65.69%
Skin corrosion - 0.9049 90.49%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6397 63.97%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5179 51.79%
skin sensitisation + 0.9020 90.20%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.7186 71.86%
Acute Oral Toxicity (c) III 0.8037 80.37%
Estrogen receptor binding - 0.7197 71.97%
Androgen receptor binding - 0.7583 75.83%
Thyroid receptor binding - 0.8399 83.99%
Glucocorticoid receptor binding - 0.6775 67.75%
Aromatase binding - 0.8735 87.35%
PPAR gamma - 0.7154 71.54%
Honey bee toxicity - 0.6977 69.77%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6931 69.31%

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 94.23% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.22% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.02% 97.25%
CHEMBL233 P35372 Mu opioid receptor 83.92% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.65% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 81.93% 89.63%

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.
Catha edulis
Tanacetum annuum

Cross-Links

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PubChem 92279147
NPASS NPC36293
LOTUS LTS0037621
wikiData Q104986939