2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol

Details

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Internal ID 11c93095-e05b-430b-ad91-5137afd31b8b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1CC2=NC=CN2)OC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CC2=NC=CN2)OC3C(C(C(C(O3)CO)O)O)O
InChI InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)
InChI Key PVXWBKJKWJZGQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20N2O6
Molecular Weight 336.34 g/mol
Exact Mass 336.13213636 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.82
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]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 + 0.7070 70.70%
Caco-2 - 0.7980 79.80%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.6003 60.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9326 93.26%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6976 69.76%
P-glycoprotein inhibitior - 0.8749 87.49%
P-glycoprotein substrate - 0.8777 87.77%
CYP3A4 substrate + 0.5547 55.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8349 83.49%
CYP3A4 inhibition - 0.8963 89.63%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.8813 88.13%
CYP2D6 inhibition - 0.7529 75.29%
CYP1A2 inhibition - 0.7143 71.43%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7716 77.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6164 61.64%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.8074 80.74%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5173 51.73%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation - 0.8671 86.71%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9210 92.10%
Acute Oral Toxicity (c) III 0.6449 64.49%
Estrogen receptor binding + 0.5451 54.51%
Androgen receptor binding + 0.5257 52.57%
Thyroid receptor binding + 0.7047 70.47%
Glucocorticoid receptor binding - 0.4868 48.68%
Aromatase binding + 0.6303 63.03%
PPAR gamma + 0.7699 76.99%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity - 0.8638 86.38%

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 96.31% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.16% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.47% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.76% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.04% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.69% 82.86%
CHEMBL2581 P07339 Cathepsin D 83.52% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.26% 95.83%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.04% 95.78%
CHEMBL4208 P20618 Proteasome component C5 81.84% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.33% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.21% 95.50%

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.
Lepidium sativum

Cross-Links

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PubChem 131751375
LOTUS LTS0023227
wikiData Q105215663