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Streptcytosine B

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 b532f0e6-a165-45cc-bc54-981143926a6f
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
IUPAC Name (E)-N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylsulfanylprop-2-enamide
SMILES (Canonical) CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C=CSC)O
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)/C=C/SC)O
InChI InChI=1S/C14H19N3O4S/c1-9-10(18)3-4-13(21-9)17-7-5-11(16-14(17)20)15-12(19)6-8-22-2/h5-10,13,18H,3-4H2,1-2H3,(H,15,16,19,20)/b8-6+/t9-,10+,13-/m1/s1
InChI Key XNWCNBFBQSQVCP-ZSWLQKOPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H19N3O4S
Molecular Weight 325.39 g/mol
Exact Mass 325.10962727 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(2E)-N-(2-hydroxy-1-((2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene)-3-(methylsulphanyl)prop-2-enamide
(2E)-N-{2-hydroxy-1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-1,4-dihydropyrimidin-4-ylidene}-3-(methylsulphanyl)prop-2-enamide
(E)-N-(1-((2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl)-3-methylsulfanylprop-2-enamide
(E)-N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylsulfanylprop-2-enamide
RefChem:185874
CHEBI:225813
(E)-N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylsulanylprop-2-enamide

2D Structure

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2D Structure of Streptcytosine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 - 0.8385 83.85%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.4411 44.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9241 92.41%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior - 0.9215 92.15%
P-glycoprotein inhibitior - 0.8338 83.38%
P-glycoprotein substrate - 0.6684 66.84%
CYP3A4 substrate + 0.5786 57.86%
CYP2C9 substrate - 0.5883 58.83%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.7444 74.44%
CYP2C9 inhibition + 0.5144 51.44%
CYP2C19 inhibition - 0.6401 64.01%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8782 87.82%
CYP2C8 inhibition - 0.7840 78.40%
CYP inhibitory promiscuity - 0.9021 90.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9908 99.08%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6855 68.55%
Human Ether-a-go-go-Related Gene inhibition - 0.6113 61.13%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7142 71.42%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6628 66.28%
Acute Oral Toxicity (c) III 0.6752 67.52%
Estrogen receptor binding + 0.7066 70.66%
Androgen receptor binding + 0.7778 77.78%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.7236 72.36%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9337 93.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.4048 40.48%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.18% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.77% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.60% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.19% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.53% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.51% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.43% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.90% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.15% 96.90%

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 139586639
LOTUS LTS0187339
wikiData Q77510981