4,5-Dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione

Details

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Internal ID 26d385dc-1be9-44c4-9806-d6dcdb2d52f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name 4,5-dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione
SMILES (Canonical) CCCCCC1(C(C(C(=O)C(C1=O)(C)C)(C)C)O)O
SMILES (Isomeric) CCCCCC1(C(C(C(=O)C(C1=O)(C)C)(C)C)O)O
InChI InChI=1S/C15H26O4/c1-6-7-8-9-15(19)11(17)13(2,3)10(16)14(4,5)12(15)18/h11,17,19H,6-9H2,1-5H3
InChI Key CFTYCEGRLMUXNH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O4
Molecular Weight 270.36 g/mol
Exact Mass 270.18310931 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5-Dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9647 96.47%
Caco-2 + 0.6062 60.62%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8611 86.11%
OATP2B1 inhibitior - 0.8475 84.75%
OATP1B1 inhibitior + 0.8788 87.88%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9672 96.72%
P-glycoprotein inhibitior - 0.8873 88.73%
P-glycoprotein substrate - 0.8549 85.49%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.7687 76.87%
CYP3A4 inhibition + 0.5366 53.66%
CYP2C9 inhibition - 0.8547 85.47%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.8673 86.73%
CYP2C8 inhibition - 0.9214 92.14%
CYP inhibitory promiscuity - 0.9768 97.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6991 69.91%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.6059 60.59%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9008 90.08%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6932 69.32%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation - 0.6187 61.87%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5662 56.62%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.7556 75.56%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.7004 70.04%
Androgen receptor binding + 0.6237 62.37%
Thyroid receptor binding - 0.5140 51.40%
Glucocorticoid receptor binding - 0.5101 51.01%
Aromatase binding + 0.5507 55.07%
PPAR gamma + 0.5245 52.45%
Honey bee toxicity - 0.9743 97.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6189 61.89%
Fish aquatic toxicity + 0.9491 94.91%

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
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 85.64% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.70% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 82.46% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 82.41% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.24% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 81.35% 98.03%

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.
Melaleuca triumphalis

Cross-Links

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PubChem 162980362
LOTUS LTS0139807
wikiData Q104956968