2-Hex-2-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 98e30ebd-9382-45e2-ac24-6c9a5640a9d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-hex-2-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCCC=CCOC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CCCC=CCOC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h4-5,8-16H,2-3,6-7H2,1H3
InChI Key GZDNGWOBFHUEOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H22O6
Molecular Weight 262.30 g/mol
Exact Mass 262.14163842 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.84
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Hex-2-enoxy-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 - 0.7902 79.02%
Caco-2 - 0.7790 77.90%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7620 76.20%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9500 95.00%
P-glycoprotein inhibitior - 0.9473 94.73%
P-glycoprotein substrate - 0.9632 96.32%
CYP3A4 substrate - 0.5329 53.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8327 83.27%
CYP3A4 inhibition - 0.9173 91.73%
CYP2C9 inhibition - 0.9098 90.98%
CYP2C19 inhibition - 0.7583 75.83%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition - 0.8746 87.46%
CYP2C8 inhibition - 0.8762 87.62%
CYP inhibitory promiscuity - 0.8877 88.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7061 70.61%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9754 97.54%
Skin irritation - 0.8239 82.39%
Skin corrosion - 0.9675 96.75%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4797 47.97%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.8915 89.15%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.4499 44.99%
Acute Oral Toxicity (c) III 0.5624 56.24%
Estrogen receptor binding - 0.8652 86.52%
Androgen receptor binding - 0.7284 72.84%
Thyroid receptor binding - 0.5513 55.13%
Glucocorticoid receptor binding - 0.7263 72.63%
Aromatase binding - 0.7947 79.47%
PPAR gamma + 0.5470 54.70%
Honey bee toxicity - 0.8821 88.21%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.8248 82.48%
Fish aquatic toxicity + 0.6906 69.06%

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 91.46% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.46% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.36% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.32% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 85.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.08% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 83.50% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.47% 86.92%
CHEMBL2581 P07339 Cathepsin D 81.34% 98.95%
CHEMBL3589 P55263 Adenosine kinase 80.18% 98.05%

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.
Erigeron breviscapus
Macaranga tanarius
Thunbergia laurifolia

Cross-Links

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PubChem 78302325
LOTUS LTS0035990
wikiData Q105024353