2,2,7,9-Tetramethyl-3-oxatricyclo[6.3.1.0(4,9)]dodecane

Details

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Internal ID d70a5395-4f5a-4fad-8b4b-c77ff3b26522
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name 2,2,7,9-tetramethyl-3-oxatricyclo[6.3.1.04,9]dodecane
SMILES (Canonical) CC1CCC2C3(C1CC(CC3)C(O2)(C)C)C
SMILES (Isomeric) CC1CCC2C3(C1CC(CC3)C(O2)(C)C)C
InChI InChI=1S/C15H26O/c1-10-5-6-13-15(4)8-7-11(9-12(10)15)14(2,3)16-13/h10-13H,5-9H2,1-4H3
InChI Key NVADVJRRZSUKPI-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 3.80
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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NVADVJRRZSUKPI-UHFFFAOYSA-N

2D Structure

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2D Structure of 2,2,7,9-Tetramethyl-3-oxatricyclo[6.3.1.0(4,9)]dodecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 + 0.8733 87.33%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.8143 81.43%
Subcellular localzation Lysosomes 0.5031 50.31%
OATP2B1 inhibitior - 0.8473 84.73%
OATP1B1 inhibitior + 0.9368 93.68%
OATP1B3 inhibitior + 0.9696 96.96%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9514 95.14%
P-glycoprotein inhibitior - 0.9155 91.55%
P-glycoprotein substrate - 0.8609 86.09%
CYP3A4 substrate + 0.6377 63.77%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.7159 71.59%
CYP3A4 inhibition - 0.9430 94.30%
CYP2C9 inhibition - 0.7061 70.61%
CYP2C19 inhibition - 0.5979 59.79%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.7018 70.18%
CYP2C8 inhibition - 0.7768 77.68%
CYP inhibitory promiscuity - 0.9067 90.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6328 63.28%
Eye corrosion - 0.8773 87.73%
Eye irritation + 0.7295 72.95%
Skin irritation - 0.6556 65.56%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5590 55.90%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5089 50.89%
skin sensitisation + 0.5740 57.40%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.6682 66.82%
Acute Oral Toxicity (c) III 0.8154 81.54%
Estrogen receptor binding - 0.6192 61.92%
Androgen receptor binding + 0.5204 52.04%
Thyroid receptor binding - 0.5548 55.48%
Glucocorticoid receptor binding - 0.6979 69.79%
Aromatase binding - 0.6795 67.95%
PPAR gamma - 0.7632 76.32%
Honey bee toxicity - 0.6498 64.98%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8972 89.72%

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 93.10% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.67% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.98% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.08% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.56% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.46% 97.14%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.66% 88.81%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.29% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.11% 96.77%

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.
Panax ginseng

Cross-Links

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PubChem 536617
NPASS NPC233772