2-[4-[4-Hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID d98deb5c-9fac-42fc-97aa-4f1d54b4e25a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-[4-[4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC1C(CC(CC1(C)C)O)CO)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CC(CCC1C(CC(CC1(C)C)O)CO)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3
InChI Key ZDAANEWOAITQAQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H36O8
Molecular Weight 392.50 g/mol
Exact Mass 392.24101810 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[4-Hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6898 68.98%
Caco-2 - 0.7937 79.37%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8025 80.25%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.9088 90.88%
OATP1B3 inhibitior + 0.8638 86.38%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.9330 93.30%
P-glycoprotein inhibitior - 0.8520 85.20%
P-glycoprotein substrate - 0.7610 76.10%
CYP3A4 substrate + 0.6052 60.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8379 83.79%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.8410 84.10%
CYP2C19 inhibition - 0.8834 88.34%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.9158 91.58%
CYP2C8 inhibition - 0.8654 86.54%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7163 71.63%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9336 93.36%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3754 37.54%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.4569 45.69%
Acute Oral Toxicity (c) III 0.5498 54.98%
Estrogen receptor binding - 0.6248 62.48%
Androgen receptor binding - 0.5207 52.07%
Thyroid receptor binding + 0.6869 68.69%
Glucocorticoid receptor binding - 0.5620 56.20%
Aromatase binding + 0.6786 67.86%
PPAR gamma - 0.5186 51.86%
Honey bee toxicity - 0.7183 71.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.7574 75.74%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.76% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.56% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.82% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.06% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 88.78% 97.79%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.23% 86.92%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.05% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.78% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.50% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.95% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.10% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.09% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.14% 97.14%
CHEMBL2581 P07339 Cathepsin D 80.06% 98.95%

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.
Melia azedarach

Cross-Links

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PubChem 14587387
LOTUS LTS0199190
wikiData Q105371915