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D-scyllo-Inositol, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1.fwdarw.2)-1-[(aminoiminomethyl)amino]-1-deoxy-, 5-carbamate

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 9216b3cc-ed4b-4be1-b5d7-8702ac221e90
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(1S,2S,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,21+/m0/s1
InChI Key RQLDKUSQKQMFCN-DOOXDOMHSA-N
Popularity 52 references in papers

Physical and Chemical Properties

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Molecular Formula C21H39N5O14
Molecular Weight 585.60 g/mol
Exact Mass 585.24935093 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -7.30
Atomic LogP (AlogP) -7.55
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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D-scyllo-Inositol, O-2-deoxy-2-(methylamino)-.alpha.-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-(hydroxymethyl)-.alpha.-L-lyxofuranosyl-(1.fwdarw.2)-1-[(aminoiminomethyl)amino]-1-deoxy-, 5-carbamate
[(1S,2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-3-guanidino-2,5,6-trihydroxy-cyclohexyl] carbamate

2D Structure

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2D Structure of D-scyllo-Inositol, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1.fwdarw.2)-1-[(aminoiminomethyl)amino]-1-deoxy-, 5-carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9136 91.36%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5708 57.08%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.9031 90.31%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8678 86.78%
P-glycoprotein inhibitior - 0.8009 80.09%
P-glycoprotein substrate - 0.5486 54.86%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8233 82.33%
CYP3A4 inhibition - 0.9375 93.75%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.8644 86.44%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.8520 85.20%
CYP2C8 inhibition - 0.6652 66.52%
CYP inhibitory promiscuity - 0.9384 93.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4528 45.28%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.7194 71.94%
skin sensitisation + 0.5179 51.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7072 70.72%
Acute Oral Toxicity (c) III 0.7833 78.33%
Estrogen receptor binding + 0.6468 64.68%
Androgen receptor binding - 0.7767 77.67%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding - 0.4730 47.30%
Aromatase binding + 0.6327 63.27%
PPAR gamma + 0.6035 60.35%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.8226 82.26%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.81% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.88% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.34% 94.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.76% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 89.92% 97.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.32% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 84.97% 98.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.74% 95.58%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.51% 86.92%
CHEMBL2581 P07339 Cathepsin D 84.04% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.07% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.95% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 81.22% 83.82%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.98% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.89% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.33% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.30% 92.29%

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 65603
LOTUS LTS0152263
wikiData Q105243378