4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione

Details

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Internal ID 14ffd1e5-0d68-499b-8764-87a9112d752d
Taxonomy Alkaloids and derivatives > Indolonaphthyridine alkaloids
IUPAC Name 4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione
SMILES (Canonical) COC1=C2C3=C(C=CN2)C4=CC=CC=C4N3C(=O)C1=O
SMILES (Isomeric) COC1=C2C3=C(C=CN2)C4=CC=CC=C4N3C(=O)C1=O
InChI InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,16H,1H3
InChI Key MKOHWARXSAUSPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H10N2O3
Molecular Weight 266.25 g/mol
Exact Mass 266.06914219 g/mol
Topological Polar Surface Area (TPSA) 60.30 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9903 99.03%
Caco-2 + 0.6879 68.79%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9438 94.38%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8848 88.48%
BSEP inhibitior - 0.6841 68.41%
P-glycoprotein inhibitior - 0.7671 76.71%
P-glycoprotein substrate - 0.7739 77.39%
CYP3A4 substrate + 0.5646 56.46%
CYP2C9 substrate + 0.6163 61.63%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.6887 68.87%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.6918 69.18%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition + 0.9017 90.17%
CYP2C8 inhibition - 0.7675 76.75%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5438 54.38%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8396 83.96%
Skin irritation - 0.8759 87.59%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6450 64.50%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6323 63.23%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7498 74.98%
Acute Oral Toxicity (c) III 0.6427 64.27%
Estrogen receptor binding - 0.5596 55.96%
Androgen receptor binding + 0.5247 52.47%
Thyroid receptor binding + 0.6499 64.99%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.5500 55.00%
PPAR gamma - 0.6571 65.71%
Honey bee toxicity - 0.9044 90.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.5351 53.51%

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 98.26% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.06% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.98% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 95.11% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.74% 92.67%
CHEMBL2535 P11166 Glucose transporter 85.11% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.57% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.26% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.08% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 80.77% 94.75%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.69% 80.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.11% 95.83%

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.
Picrasma quassioides

Cross-Links

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PubChem 622289
NPASS NPC213971
LOTUS LTS0104171
wikiData Q105166110