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N-[2-[3-acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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 b7ed4296-87b7-4390-8ce7-5cbfa60c010c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name N-[2-[3-acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)NC(=O)C)OCC(C(C(C(CO)NC(=O)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)NC(=O)C)OCC(C(C(C(CO)NC(=O)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)CO)O)O)O
InChI InChI=1S/C42H73N3O29/c1-11-23(54)29(60)32(63)40(66-11)72-35-20(9-49)70-38(22(45-15(5)52)36(35)73-39-21(44-14(4)51)28(59)26(57)18(7-47)68-39)65-10-17(53)25(56)34(16(6-46)43-13(3)50)71-42-37(31(62)27(58)19(8-48)69-42)74-41-33(64)30(61)24(55)12(2)67-41/h11-12,16-42,46-49,53-64H,6-10H2,1-5H3,(H,43,50)(H,44,51)(H,45,52)
InChI Key FXMZZICNAZXDAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H73N3O29
Molecular Weight 1084.00 g/mol
Exact Mass 1083.43297330 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP -11.10
Atomic LogP (AlogP) -11.98
H-Bond Acceptor 29
H-Bond Donor 19
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[3-acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9862 98.62%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4923 49.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5658 56.58%
P-glycoprotein inhibitior + 0.7244 72.44%
P-glycoprotein substrate + 0.5913 59.13%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 0.8148 81.48%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.8581 85.81%
CYP2C9 inhibition - 0.9173 91.73%
CYP2C19 inhibition - 0.9524 95.24%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9615 96.15%
CYP2C8 inhibition - 0.5958 59.58%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.8271 82.71%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7781 77.81%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6509 65.09%
skin sensitisation - 0.9095 90.95%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6324 63.24%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.5506 55.06%
Thyroid receptor binding + 0.5506 55.06%
Glucocorticoid receptor binding + 0.7043 70.43%
Aromatase binding + 0.5581 55.81%
PPAR gamma + 0.7699 76.99%
Honey bee toxicity - 0.6497 64.97%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.9073 90.73%

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 96.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.08% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.93% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.86% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.15% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.65% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.75% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.57% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.66% 93.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.38% 81.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.43% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.76% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.17% 97.29%
CHEMBL2474 P53582 Methionine aminopeptidase 1 81.91% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162866095
LOTUS LTS0025864
wikiData Q105004079