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3-[6-(Acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-5-(1-hydroxyethyl)-4-methoxy-6-methyloxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid

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 8641ec45-8c35-40b0-a776-3aaf0e0b6cd6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-5-(1-hydroxyethyl)-4-methoxy-6-methyloxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,11-12,16-18,21-23,25,30,32,35-36,40-41H,7-9H2,1-5H3,(H,37,38)
InChI Key HPQDYNPAMCQCMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38N2O16S
Molecular Weight 702.70 g/mol
Exact Mass 702.19420430 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.14
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-(Acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-5-(1-hydroxyethyl)-4-methoxy-6-methyloxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8551 85.51%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5201 52.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8608 86.08%
P-glycoprotein inhibitior + 0.7009 70.09%
P-glycoprotein substrate + 0.8068 80.68%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.7692 76.92%
CYP2C19 inhibition - 0.7538 75.38%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.7853 78.53%
CYP2C8 inhibition + 0.6479 64.79%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5767 57.67%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.7613 76.13%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6534 65.34%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.7938 79.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5583 55.83%
Acute Oral Toxicity (c) III 0.6062 60.62%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.6170 61.70%
Thyroid receptor binding - 0.4926 49.26%
Glucocorticoid receptor binding + 0.7124 71.24%
Aromatase binding + 0.7366 73.66%
PPAR gamma + 0.7106 71.06%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7575 75.75%

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 99.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.46% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.97% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.19% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.93% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.09% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.65% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.95% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.35% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.19% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.19% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.45% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.96% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.89% 94.80%
CHEMBL2535 P11166 Glucose transporter 82.69% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.62% 94.33%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.69% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.36% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.94% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.80% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.20% 83.00%

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 162818431
LOTUS LTS0149468
wikiData Q104168153