7-Deoxy-desulfo-cylindrospermopsin

Details

• Internal ID: 36674304-04e0-4ec0-aa6c-4cbae4264632
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: 6-[[(4S,5R,6S,8S,10R)-6-hydroxy-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-10-yl]methyl]-1H-pyrimidine-2,4-dione
• SMILES (Canonical): CC1C(CC2CC(NC3=NCC1N23)CC4=CC(=O)NC(=O)N4)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)CC4=CC(=O)NC(=O)N4)O
• InChI: InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/t7-,8+,10+,11-,12+/m1/s1
• InChI Key: HKUZFYRVEQYWCO-GATYQTQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁N₅O₃
• Molecular Weight: 319.36 g/mol
• Exact Mass: 319.16443955 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -1.10

Synonyms

• DTXSID001335214
• 1644631-81-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.71%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.01%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	85.72%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.99%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.86%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.99%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 11247498
• LOTUS: LTS0129025
• wikiData: Q105179440