(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

Details

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Internal ID 93ae1ab2-2e7a-4d92-98c1-ad1680e705b5
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILES (Canonical) CC12CCCC(O1)(OC2)C
SMILES (Isomeric) C[C@@]12CCC[C@](O1)(OC2)C
InChI InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8-/m0/s1
InChI Key AZWKCIZRVUVZPX-YUMQZZPRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C8H14O2
Molecular Weight 142.20 g/mol
Exact Mass 142.099379685 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 + 0.9302 93.02%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 0.8495 84.95%
OATP1B1 inhibitior + 0.9384 93.84%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9656 96.56%
P-glycoprotein inhibitior - 0.9849 98.49%
P-glycoprotein substrate - 0.9695 96.95%
CYP3A4 substrate - 0.5854 58.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7887 78.87%
CYP3A4 inhibition - 0.9480 94.80%
CYP2C9 inhibition - 0.8841 88.41%
CYP2C19 inhibition - 0.8329 83.29%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.7649 76.49%
CYP2C8 inhibition - 0.9660 96.60%
CYP inhibitory promiscuity - 0.9503 95.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6104 61.04%
Eye corrosion - 0.8974 89.74%
Eye irritation + 0.9524 95.24%
Skin irritation - 0.7720 77.20%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7716 77.16%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.6772 67.72%
skin sensitisation - 0.7769 77.69%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.8723 87.23%
Acute Oral Toxicity (c) III 0.8080 80.80%
Estrogen receptor binding - 0.8587 85.87%
Androgen receptor binding - 0.7770 77.70%
Thyroid receptor binding - 0.8539 85.39%
Glucocorticoid receptor binding - 0.8156 81.56%
Aromatase binding - 0.8919 89.19%
PPAR gamma - 0.8825 88.25%
Honey bee toxicity - 0.8792 87.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.3764 37.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.40% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.05% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.14% 96.09%

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.
Argyranthemum adauctum

Cross-Links

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PubChem 15559356
LOTUS LTS0128340
wikiData Q105001417