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Deoxynybomycin

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 1066c2e4-aa9c-4dff-a724-f9bfe5975cdd
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
IUPAC Name 3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
SMILES (Canonical) CC1=CC(=O)N(C2=C3C4=C(C=C12)C(=CC(=O)N4CO3)C)C
SMILES (Isomeric) CC1=CC(=O)N(C2=C3C4=C(C=C12)C(=CC(=O)N4CO3)C)C
InChI InChI=1S/C16H14N2O3/c1-8-4-12(19)17(3)14-10(8)6-11-9(2)5-13(20)18-7-21-16(14)15(11)18/h4-6H,7H2,1-3H3
InChI Key SBTFHJGTXHMDPR-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14N2O3
Molecular Weight 282.29 g/mol
Exact Mass 282.10044231 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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27259-98-9
6,8,11-Trimethyl-2H,4H-oxazolo(5,4,3-ij)pyrido(3,2-g)quinoline-4,10(11H)-dione
3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo(7.6.1.02,7.013,16)hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
RefChem:131979
5,7,10-Trimethyl-10H-1-oxa-2a,10-diaza-aceanthrylene-3,9-dione
BRN 0626835
orb1986943
SCHEMBL12345503
SCHEMBL29410258
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Deoxynybomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9735 97.35%
Caco-2 + 0.8529 85.29%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.6799 67.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9337 93.37%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9064 90.64%
BSEP inhibitior - 0.5864 58.64%
P-glycoprotein inhibitior - 0.8658 86.58%
P-glycoprotein substrate - 0.8331 83.31%
CYP3A4 substrate - 0.5457 54.57%
CYP2C9 substrate + 0.5603 56.03%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.5695 56.95%
CYP2C9 inhibition - 0.6604 66.04%
CYP2C19 inhibition - 0.6657 66.57%
CYP2D6 inhibition - 0.9011 90.11%
CYP1A2 inhibition + 0.6947 69.47%
CYP2C8 inhibition - 0.9385 93.85%
CYP inhibitory promiscuity + 0.5546 55.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5940 59.40%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.7596 75.96%
Skin irritation - 0.8398 83.98%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5426 54.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5056 50.56%
Acute Oral Toxicity (c) III 0.7451 74.51%
Estrogen receptor binding + 0.7474 74.74%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding - 0.6264 62.64%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5055 50.55%
PPAR gamma - 0.7261 72.61%
Honey bee toxicity - 0.8378 83.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.4417 44.17%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.17% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.53% 93.40%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.76% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.02% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.19% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.42% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.79% 89.62%
CHEMBL220 P22303 Acetylcholinesterase 81.60% 94.45%
CHEMBL4208 P20618 Proteasome component C5 81.47% 90.00%

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 168675
LOTUS LTS0054800
wikiData Q77281106