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2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide

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 7fb6df4d-4b1e-4699-addc-b1f1da7c48cb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
SMILES (Canonical) CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCC(C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O)NC(=O)C)C
SMILES (Isomeric) CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCC(C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O)NC(=O)C)C
InChI InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)
InChI Key DUKFQTJTBSIGQL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40N4O14S
Molecular Weight 676.70 g/mol
Exact Mass 676.22617314 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -6.01
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-acetamido-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5332 53.32%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.4213 42.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9419 94.19%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7790 77.90%
P-glycoprotein inhibitior + 0.6141 61.41%
P-glycoprotein substrate + 0.5083 50.83%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.6268 62.68%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.8487 84.87%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.8453 84.53%
CYP2C8 inhibition - 0.6453 64.53%
CYP inhibitory promiscuity - 0.6559 65.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9313 93.13%
Skin irritation - 0.7883 78.83%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6764 67.64%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5737 57.37%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7350 73.50%
Acute Oral Toxicity (c) III 0.6102 61.02%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.5507 55.07%
Thyroid receptor binding + 0.5519 55.19%
Glucocorticoid receptor binding + 0.6203 62.03%
Aromatase binding + 0.6903 69.03%
PPAR gamma + 0.6921 69.21%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7671 76.71%

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
CHEMBL2581 P07339 Cathepsin D 98.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.10% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.90% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.07% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.66% 93.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.41% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.30% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.65% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.25% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.13% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.61% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.02% 93.04%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.77% 86.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.65% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.58% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.39% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.61% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.30% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.50% 95.89%

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 72779209
LOTUS LTS0161972
wikiData Q103818718