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2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1H-indol-3-yl)ethoxy]oxane-3,4,5-triol

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

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Internal ID 7e8ee867-ad64-474d-b7cf-a6c1c49c07ff
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1H-indol-3-yl)ethoxy]oxane-3,4,5-triol
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O
SMILES (Isomeric) C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O
InChI InChI=1S/C21H29NO10/c23-9-21(28)10-31-20(18(21)27)30-8-14-15(24)16(25)17(26)19(32-14)29-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,14-20,22-28H,5-6,8-10H2
InChI Key NDDBEAIQQPPQDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H29NO10
Molecular Weight 455.50 g/mol
Exact Mass 455.17914612 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.01
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1H-indol-3-yl)ethoxy]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 - 0.4900 49.00%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4290 42.90%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9195 91.95%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6867 68.67%
P-glycoprotein inhibitior - 0.6997 69.97%
P-glycoprotein substrate - 0.7171 71.71%
CYP3A4 substrate + 0.6577 65.77%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.7924 79.24%
CYP3A4 inhibition - 0.9571 95.71%
CYP2C9 inhibition - 0.9056 90.56%
CYP2C19 inhibition - 0.8463 84.63%
CYP2D6 inhibition - 0.8798 87.98%
CYP1A2 inhibition - 0.7968 79.68%
CYP2C8 inhibition + 0.5708 57.08%
CYP inhibitory promiscuity - 0.8263 82.63%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9559 95.59%
Skin irritation - 0.8065 80.65%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7971 79.71%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8380 83.80%
Acute Oral Toxicity (c) III 0.5241 52.41%
Estrogen receptor binding + 0.7197 71.97%
Androgen receptor binding - 0.6096 60.96%
Thyroid receptor binding + 0.5986 59.86%
Glucocorticoid receptor binding + 0.6325 63.25%
Aromatase binding + 0.7706 77.06%
PPAR gamma + 0.7762 77.62%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.7989 79.89%

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 99.82% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 98.09% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.83% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.39% 94.23%
CHEMBL226 P30542 Adenosine A1 receptor 92.13% 95.93%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.77% 90.71%
CHEMBL4302 P08183 P-glycoprotein 1 91.37% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.32% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.86% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.05% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.79% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.77% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.52% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.20% 95.83%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.69% 94.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.27% 96.39%
CHEMBL2581 P07339 Cathepsin D 84.32% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.57% 89.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.63% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.47% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.40% 89.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.26% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.13% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.20% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 80.13% 94.73%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.03% 85.49%

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.
There are no matching plants.

Cross-Links

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PubChem 162918309
LOTUS LTS0221109
wikiData Q104172336