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2''-N-Formimidoylsporaricin A

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 b9bcdb37-275d-43b2-9f55-49cac2a540f9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name N-[4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
SMILES (Canonical) CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)OC)N)N)N
SMILES (Isomeric) CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN=CN)OC)N)N)N
InChI InChI=1S/C18H36N6O5/c1-9(20)12-5-4-10(21)18(28-12)29-17-11(22)6-13(27-3)15(16(17)26)24(2)14(25)7-23-8-19/h8-13,15-18,26H,4-7,20-22H2,1-3H3,(H2,19,23)
InChI Key LWBIYBQNQZILDR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H36N6O5
Molecular Weight 416.50 g/mol
Exact Mass 416.27471827 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -2.53
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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2''-N-Formimidoylsporaricin A
N-[4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
2''-N-formimidoylsporaricin-A
DTXSID30910340
2/'/'-N-formimidoylsporaricin A
6-Amino-2-hydroxy-3-{[N-(iminomethyl)glycyl](methyl)amino}-4-methoxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxyheptopyranoside

2D Structure

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2D Structure of 2''-N-Formimidoylsporaricin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9658 96.58%
Caco-2 - 0.7262 72.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4363 43.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6650 66.50%
P-glycoprotein inhibitior - 0.6929 69.29%
P-glycoprotein substrate - 0.5622 56.22%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8282 82.82%
CYP3A4 inhibition - 0.8479 84.79%
CYP2C9 inhibition - 0.8474 84.74%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.8535 85.35%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition - 0.6941 69.41%
CYP inhibitory promiscuity - 0.8696 86.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6309 63.09%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9748 97.48%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5988 59.88%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5411 54.11%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5518 55.18%
Acute Oral Toxicity (c) III 0.6132 61.32%
Estrogen receptor binding + 0.6730 67.30%
Androgen receptor binding - 0.6865 68.65%
Thyroid receptor binding + 0.6848 68.48%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5613 56.13%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.5987 59.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.9180 91.80%

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 99.17% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.53% 83.82%
CHEMBL204 P00734 Thrombin 96.89% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.95% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.88% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.65% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.60% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.20% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 93.01% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.67% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.07% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.97% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.30% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.06% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.73% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.63% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.43% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.06% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.37% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.48% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.28% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.17% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.70% 93.18%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.43% 95.71%

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 194739
LOTUS LTS0014110
wikiData Q82880115