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(2S,3R,4S,5R,6R)-3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-2,4,5-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 72bb9a48-29c2-4d47-9ed3-f6dc8c81653f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R,4S,5R,6R)-3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C24H42O21/c25-1-6-11(29)16(34)19(21(38)41-6)40-5-24(20(37)13(31)8(3-27)44-24)45-23-18(36)15(33)12(30)9(43-23)4-39-22-17(35)14(32)10(28)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
InChI Key OSEGOMJCJRKRPD-XNSRJBNMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42O21
Molecular Weight 666.60 g/mol
Exact Mass 666.22185834 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP -8.00
Atomic LogP (AlogP) -9.75
H-Bond Acceptor 21
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-2,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9685 96.85%
Caco-2 - 0.9080 90.80%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7796 77.96%
OATP2B1 inhibitior - 0.8657 86.57%
OATP1B1 inhibitior + 0.8835 88.35%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8166 81.66%
P-glycoprotein inhibitior - 0.5562 55.62%
P-glycoprotein substrate - 0.8701 87.01%
CYP3A4 substrate + 0.5803 58.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.6823 68.23%
CYP inhibitory promiscuity - 0.8369 83.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.8917 89.17%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8062 80.62%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.9425 94.25%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6477 64.77%
Acute Oral Toxicity (c) IV 0.5888 58.88%
Estrogen receptor binding + 0.6790 67.90%
Androgen receptor binding + 0.5869 58.69%
Thyroid receptor binding - 0.5232 52.32%
Glucocorticoid receptor binding - 0.6303 63.03%
Aromatase binding + 0.7684 76.84%
PPAR gamma + 0.5798 57.98%
Honey bee toxicity - 0.6996 69.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.7319 73.19%

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 97.08% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.41% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.44% 97.09%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 84.70% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.96% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.90% 96.61%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.69% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.25% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.21% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.29% 96.00%

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.
Stellaria media

Cross-Links

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PubChem 162983121
LOTUS LTS0243071
wikiData Q105198818