1,4,4,8-Tetramethyl-10-oxatricyclo[6.2.1.02,5]undecan-9-one

Details

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Internal ID ddd45222-ab3e-4d72-b142-18806392aa36
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 1,4,4,8-tetramethyl-10-oxatricyclo[6.2.1.02,5]undecan-9-one
SMILES (Canonical) CC1(CC2C1CCC3(CC2(OC3=O)C)C)C
SMILES (Isomeric) CC1(CC2C1CCC3(CC2(OC3=O)C)C)C
InChI InChI=1S/C14H22O2/c1-12(2)7-10-9(12)5-6-13(3)8-14(10,4)16-11(13)15/h9-10H,5-8H2,1-4H3
InChI Key MDNLHPALNLCQKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H22O2
Molecular Weight 222.32 g/mol
Exact Mass 222.161979940 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.15
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 1,4,4,8-Tetramethyl-10-oxatricyclo[6.2.1.02,5]undecan-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 + 0.8227 82.27%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5137 51.37%
OATP2B1 inhibitior - 0.8422 84.22%
OATP1B1 inhibitior + 0.9204 92.04%
OATP1B3 inhibitior + 0.9554 95.54%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8964 89.64%
P-glycoprotein inhibitior - 0.9372 93.72%
P-glycoprotein substrate - 0.9425 94.25%
CYP3A4 substrate + 0.5971 59.71%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.7956 79.56%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.8628 86.28%
CYP2C19 inhibition - 0.5189 51.89%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.6601 66.01%
CYP2C8 inhibition - 0.9042 90.42%
CYP inhibitory promiscuity - 0.9790 97.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6081 60.81%
Eye corrosion - 0.9340 93.40%
Eye irritation + 0.5729 57.29%
Skin irritation + 0.5051 50.51%
Skin corrosion - 0.8699 86.99%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6225 62.25%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.6339 63.39%
skin sensitisation + 0.4776 47.76%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.7477 74.77%
Acute Oral Toxicity (c) III 0.6519 65.19%
Estrogen receptor binding - 0.7760 77.60%
Androgen receptor binding + 0.6215 62.15%
Thyroid receptor binding - 0.7006 70.06%
Glucocorticoid receptor binding - 0.7713 77.13%
Aromatase binding - 0.6770 67.70%
PPAR gamma - 0.8138 81.38%
Honey bee toxicity - 0.8897 88.97%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9211 92.11%

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 95.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.20% 96.09%
CHEMBL1871 P10275 Androgen Receptor 88.46% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.65% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.73% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.34% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.22% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 82.94% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.63% 95.56%

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.
Betula pubescens

Cross-Links

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PubChem 72789816
LOTUS LTS0187758
wikiData Q105161847