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Streptcytosine M

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 134b62e3-b883-42bd-ba8a-5a97f5ef4a12
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines
IUPAC Name N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylpent-2-enamide
SMILES (Canonical) CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C=CC(C)C)O
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C=CC(C)C)O
InChI InChI=1S/C16H23N3O4/c1-10(2)4-6-14(21)17-13-8-9-19(16(22)18-13)15-7-5-12(20)11(3)23-15/h4,6,8-12,15,20H,5,7H2,1-3H3,(H,17,18,21,22)/t11-,12+,15-/m1/s1
InChI Key WMSKAIGBYYFTAD-TYNCELHUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H23N3O4
Molecular Weight 321.37 g/mol
Exact Mass 321.16885622 g/mol
Topological Polar Surface Area (TPSA) 91.20 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylpent-2-enamide
N-(1-((2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl)-4-methylpent-2-enamide
RefChem:185885
CHEBI:225252

2D Structure

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2D Structure of Streptcytosine M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 - 0.7858 78.58%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4754 47.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9233 92.33%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7888 78.88%
BSEP inhibitior - 0.9136 91.36%
P-glycoprotein inhibitior - 0.8040 80.40%
P-glycoprotein substrate - 0.6697 66.97%
CYP3A4 substrate + 0.5596 55.96%
CYP2C9 substrate + 0.8016 80.16%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.7138 71.38%
CYP2C9 inhibition - 0.6060 60.60%
CYP2C19 inhibition - 0.6975 69.75%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.8506 85.06%
CYP2C8 inhibition - 0.8443 84.43%
CYP inhibitory promiscuity - 0.8991 89.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5687 56.87%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9933 99.33%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6855 68.55%
Human Ether-a-go-go-Related Gene inhibition - 0.5549 55.49%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6812 68.12%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4848 48.48%
Acute Oral Toxicity (c) III 0.7064 70.64%
Estrogen receptor binding + 0.7349 73.49%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.6442 64.42%
Aromatase binding + 0.6437 64.37%
PPAR gamma - 0.5620 56.20%
Honey bee toxicity - 0.9529 95.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7319 73.19%

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 95.27% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.11% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.71% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.01% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.05% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 85.62% 83.82%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.33% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.31% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.20% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.73% 91.07%

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 145721205
LOTUS LTS0247245
wikiData Q105308817