(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

Details

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Internal ID f08c5933-eb08-4fd7-a728-b0f05c4d000b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2R,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
SMILES (Canonical) CC1CCC2(O1)C(=CC(=O)CC2(C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C
InChI InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3/t10-,13-/m1/s1
InChI Key AXQMCYYCOKLZPP-ZWNOBZJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H20O2
Molecular Weight 208.30 g/mol
Exact Mass 208.146329876 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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EINECS 278-775-1
cis-(1)-2,6,10,10-Tetramethyl-1-oxaspiro(4,5)dec-6-en-8-one
77841-36-2
(2r,5s)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
(5S)-2alpha,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
Cis-(+-)-2,6,10,10-tetramethyl-1-oxaspiro[4,5]dec-6-en-8-one

2D Structure

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2D Structure of (2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.9062 90.62%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5406 54.06%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8885 88.85%
OATP1B3 inhibitior + 0.9530 95.30%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8863 88.63%
P-glycoprotein inhibitior - 0.9557 95.57%
P-glycoprotein substrate - 0.9176 91.76%
CYP3A4 substrate + 0.5672 56.72%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.8667 86.67%
CYP3A4 inhibition - 0.8526 85.26%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.5226 52.26%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.6927 69.27%
CYP2C8 inhibition - 0.9524 95.24%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9429 94.29%
Eye irritation - 0.5537 55.37%
Skin irritation + 0.6188 61.88%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6177 61.77%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5443 54.43%
skin sensitisation + 0.7372 73.72%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6973 69.73%
Acute Oral Toxicity (c) III 0.7367 73.67%
Estrogen receptor binding - 0.8830 88.30%
Androgen receptor binding - 0.5116 51.16%
Thyroid receptor binding - 0.8007 80.07%
Glucocorticoid receptor binding - 0.8830 88.30%
Aromatase binding - 0.8134 81.34%
PPAR gamma - 0.8036 80.36%
Honey bee toxicity - 0.8813 88.13%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9464 94.64%

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
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 93.63% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.60% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.41% 93.04%
CHEMBL1871 P10275 Androgen Receptor 87.41% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.85% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.30% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.09% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.64% 89.00%
CHEMBL4072 P07858 Cathepsin B 82.90% 93.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.58% 93.40%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.29% 94.80%

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.
Camellia sinensis

Cross-Links

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PubChem 11830646
NPASS NPC29975