[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxybutanimidothioate

Details

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Internal ID 67239c86-fd4f-43ba-bd8e-e679ae05e2a5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
IUPAC Name [(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxybutanimidothioate
SMILES (Canonical) CC(C)(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CC(C)(C/C(=N\OS(=O)(=O)O)/S[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O
InChI InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+/t5-,7+,8-,9+,10+/m0/s1
InChI Key DYAQCRHEYVANDL-SENXDWNCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H21NO10S2
Molecular Weight 391.40 g/mol
Exact Mass 391.06068821 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.19
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxybutanimidothioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5803 58.03%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4591 45.91%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8731 87.31%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8941 89.41%
P-glycoprotein inhibitior - 0.8433 84.33%
P-glycoprotein substrate - 0.8708 87.08%
CYP3A4 substrate + 0.5780 57.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.7496 74.96%
CYP2C19 inhibition - 0.6915 69.15%
CYP2D6 inhibition - 0.8689 86.89%
CYP1A2 inhibition - 0.7006 70.06%
CYP2C8 inhibition - 0.8751 87.51%
CYP inhibitory promiscuity - 0.9435 94.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5535 55.35%
Eye corrosion - 0.9648 96.48%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.8945 89.45%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5223 52.23%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8200 82.00%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6101 61.01%
Acute Oral Toxicity (c) III 0.5647 56.47%
Estrogen receptor binding - 0.5940 59.40%
Androgen receptor binding - 0.6991 69.91%
Thyroid receptor binding + 0.5483 54.83%
Glucocorticoid receptor binding - 0.6070 60.70%
Aromatase binding - 0.5961 59.61%
PPAR gamma - 0.5190 51.90%
Honey bee toxicity - 0.7032 70.32%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4550 45.50%

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
CHEMBL226 P30542 Adenosine A1 receptor 96.73% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.02% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.66% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.23% 86.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.63% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.37% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.68% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.55% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.07% 97.25%

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.
Bretschneidera sinensis

Cross-Links

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PubChem 157951562
LOTUS LTS0034717
wikiData Q104991289