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U 77803

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 6882b13d-e2f4-4d39-b301-419428640989
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-5-(5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyl)oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41)/t12?,13-,14-,17+,18-,19+,22?,23+,24+,25+,27+,32-,33-/m0/s1
InChI Key BCZLWJHLCJBVMM-TXUMZDCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46N2O17S2
Molecular Weight 806.90 g/mol
Exact Mass 806.22379035 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of U 77803

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7284 72.84%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4648 46.48%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8276 82.76%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8846 88.46%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.8030 80.30%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.7063 70.63%
CYP2C9 inhibition - 0.6833 68.33%
CYP2C19 inhibition - 0.6327 63.27%
CYP2D6 inhibition - 0.8711 87.11%
CYP1A2 inhibition - 0.7173 71.73%
CYP2C8 inhibition + 0.6943 69.43%
CYP inhibitory promiscuity + 0.5334 53.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5432 54.32%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6627 66.27%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5668 56.68%
skin sensitisation - 0.7863 78.63%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4744 47.44%
Acute Oral Toxicity (c) III 0.5845 58.45%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding - 0.5067 50.67%
Glucocorticoid receptor binding + 0.7579 75.79%
Aromatase binding + 0.7215 72.15%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6488 64.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9048 90.48%

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 99.53% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.97% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 94.65% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.21% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.13% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.08% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.32% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.95% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.23% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 85.95% 98.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.65% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.65% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.22% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.84% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.53% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.49% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.32% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.24% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.48% 89.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.81% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.26% 93.04%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.60% 99.15%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.46% 94.97%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.18% 96.95%

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 139589280
LOTUS LTS0265808
wikiData Q104923758