PlantaeDB Logo
Login Sign-up

(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 07f23e82-4472-410d-8a6c-b8148836d2a7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name (2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)O)OC)OC)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)OC)OC)O
InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8-/m1/s1
InChI Key SXWBIRCAXZNEGK-FMDGEEDCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C8H16O5
Molecular Weight 192.21 g/mol
Exact Mass 192.09977361 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
GlyTouCan:G44320SK
G44320SK
(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol
SCHEMBL16244010

2D Structure

Top
2D Structure of (2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyloxane-2,5-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6307 63.07%
Caco-2 - 0.7119 71.19%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6986 69.86%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.9260 92.60%
OATP1B3 inhibitior + 0.9516 95.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9585 95.85%
P-glycoprotein inhibitior - 0.9531 95.31%
P-glycoprotein substrate - 0.9658 96.58%
CYP3A4 substrate - 0.6074 60.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8308 83.08%
CYP3A4 inhibition - 0.9698 96.98%
CYP2C9 inhibition - 0.9823 98.23%
CYP2C19 inhibition - 0.9335 93.35%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9661 96.61%
CYP2C8 inhibition - 0.9710 97.10%
CYP inhibitory promiscuity - 0.9126 91.26%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8615 86.15%
Carcinogenicity (trinary) Non-required 0.6300 63.00%
Eye corrosion - 0.8661 86.61%
Eye irritation - 0.5825 58.25%
Skin irritation - 0.7176 71.76%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7255 72.55%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9371 93.71%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.6459 64.59%
Acute Oral Toxicity (c) III 0.5559 55.59%
Estrogen receptor binding - 0.8638 86.38%
Androgen receptor binding - 0.8825 88.25%
Thyroid receptor binding - 0.6047 60.47%
Glucocorticoid receptor binding - 0.8562 85.62%
Aromatase binding - 0.7001 70.01%
PPAR gamma - 0.7880 78.80%
Honey bee toxicity - 0.8322 83.22%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5667 56.67%
Fish aquatic toxicity - 0.8195 81.95%

Targets

Top

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 90.63% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.58% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.29% 91.11%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 131012765
LOTUS LTS0142100
wikiData Q105263365