(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID c731f5ab-626e-409b-8235-2867de705afb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1CC(CCC1O)(CCOC2C(C(C(C(O2)CO)O)O)O)O
SMILES (Isomeric) C1CC(CCC1O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI InChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8?,9-,10-,11+,12-,13-,14?/m1/s1
InChI Key ZVHXRQYGDOHSKK-SHSRKONYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H26O8
Molecular Weight 322.35 g/mol
Exact Mass 322.16276778 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.14
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-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 - 0.9120 91.20%
Caco-2 - 0.8325 83.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8288 82.88%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9184 91.84%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9359 93.59%
P-glycoprotein inhibitior - 0.9388 93.88%
P-glycoprotein substrate - 0.9522 95.22%
CYP3A4 substrate + 0.5779 57.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.9651 96.51%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.8389 83.89%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition - 0.7355 73.55%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6748 67.48%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8592 85.92%
Skin irritation - 0.8440 84.40%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4015 40.15%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7848 78.48%
skin sensitisation - 0.9179 91.79%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6295 62.95%
Acute Oral Toxicity (c) IV 0.5368 53.68%
Estrogen receptor binding - 0.8036 80.36%
Androgen receptor binding - 0.6257 62.57%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding - 0.6516 65.16%
Aromatase binding + 0.5311 53.11%
PPAR gamma - 0.6398 63.98%
Honey bee toxicity - 0.7516 75.16%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.7660 76.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.38% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.02% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.91% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.69% 89.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.88% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 81.10% 98.10%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.84% 95.83%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.54% 100.00%

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.
Forsythia suspensa
Millingtonia hortensis

Cross-Links

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PubChem 10958239
LOTUS LTS0164257
wikiData Q104403555