(2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

Details

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Internal ID 52b427d2-b15d-4284-8293-352cbc1494e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILES (Canonical) CC1CCC(C(=O)C1CCC(=O)C)C(C)(C)O
SMILES (Isomeric) C[C@@H]1CC[C@H](C(=O)[C@H]1CCC(=O)C)C(C)(C)O
InChI InChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12-/m1/s1
InChI Key GQKQHNINKXEAMZ-ADEWGFFLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H24O3
Molecular Weight 240.34 g/mol
Exact Mass 240.17254462 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.6682 66.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.9278 92.78%
OATP2B1 inhibitior - 0.8501 85.01%
OATP1B1 inhibitior + 0.9393 93.93%
OATP1B3 inhibitior + 0.9626 96.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9290 92.90%
P-glycoprotein inhibitior - 0.9400 94.00%
P-glycoprotein substrate - 0.8284 82.84%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8284 82.84%
CYP2D6 substrate - 0.8004 80.04%
CYP3A4 inhibition - 0.7435 74.35%
CYP2C9 inhibition - 0.7375 73.75%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.8972 89.72%
CYP2C8 inhibition - 0.8680 86.80%
CYP inhibitory promiscuity - 0.9743 97.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8823 88.23%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion - 0.9362 93.62%
Eye irritation - 0.6580 65.80%
Skin irritation - 0.5484 54.84%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4950 49.50%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.7897 78.97%
skin sensitisation + 0.5433 54.33%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.6079 60.79%
Acute Oral Toxicity (c) III 0.5528 55.28%
Estrogen receptor binding - 0.8177 81.77%
Androgen receptor binding - 0.6678 66.78%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5153 51.53%
Aromatase binding - 0.8623 86.23%
PPAR gamma - 0.8019 80.19%
Honey bee toxicity - 0.9299 92.99%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9688 96.88%

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 97.10% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.38% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.00% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.10% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.62% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.60% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.07% 92.50%

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.
Chiloscyphus rivularis
Conocarpus erectus
Fabiana imbricata
Lupinus pilosus
Magnolia fraseri
Rubus occidentalis

Cross-Links

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PubChem 15432583
NPASS NPC41500
LOTUS LTS0163103
wikiData Q105015440