Nybomycin

Details

• Internal ID: 9a7b69d5-26b2-45c4-bbb1-78dddc3d61fa
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > 4-quinolinemethanols
• IUPAC Name: 6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-4,12-dione
• SMILES (Canonical): CC1=CC(=O)N2COC3=C2C1=CC4=C3N(C(=O)C=C4CO)C
• SMILES (Isomeric): CC1=CC(=O)N2COC3=C2C1=CC4=C3N(C(=O)C=C4CO)C
• InChI: InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3
• InChI Key: HKMUGCUFXWTNSP-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄N₂O₄
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.09535693 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: -0.50

Synonyms

• 30408-30-1
• 26326-47-6
• NSC 613948
• NLB430F005
• NSC613948
• NSC-613948
• 6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-4,12-dione
• 8-(Hydroxymethyl)-6,11-dimethyl-2H,4H-oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione
• 8-(Hydroxymethyl)-6,11-dimethyl-4H-(1,3)oxazolo(5,4,3-ij)pyrido(3,2-g)quinoline-4,10(11H)-dione
• UNII-NLB430F005
• 8-(HYDROXYMETHYL)-6,11-DIMETHYL-2H,4H-OXAZOLO(5,4,3-IJ)PYRIDO(3,2-G)QUINOLINE-4,10(11H)-DIONE
• 8-(Hydroxymethyl)-6,11-dimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione
• NYBOMYCIN [MI]
• SCHEMBL4326654
• CHEMBL1999880
• DTXSID40949186
• AKOS040756181
• NCI60_004922
• HY-123635
• CS-0084000
• J-017950
• Q27284932
• 6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),2(7),5,8,10-pentaene-4,12-dione
• 8,9-Dihydro-4-(hydroxymethyl)-6,9-dimethyl-2,8-dioxopyrido(3,2-g)quinoline-1(2H)-carboxaldehyde
• 8-(Hydroxymethyl)-6,11-dimethyl-2H,4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione
• 8-(Hydroxymethyl)-6,11-dimethyl-4H-oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.04%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.57%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.25%	90.00%
CHEMBL220	P22303	Acetylcholinesterase	84.89%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.89%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.34%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.73%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.33%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 169159
• LOTUS: LTS0054650
• wikiData: Q27284932