5,8-Epoxydaucane

Details

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Internal ID 1dc406ef-78bb-48af-b6bb-92f0cd29492e
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILES (Canonical) CC(C)C1CCC2(C13CCC(O3)(CC2)C)C
SMILES (Isomeric) CC(C)C1CCC2(C13CCC(O3)(CC2)C)C
InChI InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3
InChI Key WABYSPBNXHXFIQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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CAROTOL ETHER
NSC287449
56484-24-3
NSC 287449
Carota-1,4-oxide
Carota-1,4-beta-oxide
DTXSID90314688
NSC-287449
5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecane

2D Structure

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2D Structure of 5,8-Epoxydaucane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.8699 86.99%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.5016 50.16%
OATP2B1 inhibitior - 0.8476 84.76%
OATP1B1 inhibitior + 0.9348 93.48%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9076 90.76%
P-glycoprotein inhibitior - 0.9208 92.08%
P-glycoprotein substrate - 0.9075 90.75%
CYP3A4 substrate - 0.5137 51.37%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.6991 69.91%
CYP3A4 inhibition - 0.9580 95.80%
CYP2C9 inhibition - 0.7859 78.59%
CYP2C19 inhibition - 0.6625 66.25%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7326 73.26%
CYP2C8 inhibition - 0.9312 93.12%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6319 63.19%
Eye corrosion - 0.8849 88.49%
Eye irritation + 0.8145 81.45%
Skin irritation - 0.6487 64.87%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.6828 68.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5609 56.09%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.6752 67.52%
skin sensitisation + 0.5654 56.54%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.5912 59.12%
Acute Oral Toxicity (c) III 0.8070 80.70%
Estrogen receptor binding - 0.6864 68.64%
Androgen receptor binding + 0.5736 57.36%
Thyroid receptor binding - 0.6582 65.82%
Glucocorticoid receptor binding - 0.6812 68.12%
Aromatase binding - 0.5090 50.90%
PPAR gamma - 0.8537 85.37%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7331 73.31%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.54% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.59% 99.18%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.39% 95.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL3869 P50281 Matrix metalloproteinase 14 84.98% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 83.85% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.28% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.74% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.90% 88.81%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.73% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.86% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.65% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.22% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.14% 97.79%

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.
Datura innoxia
Daucus carota

Cross-Links

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PubChem 323964
LOTUS LTS0037566
wikiData Q105369179