Acronycidine

Details

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Internal ID a3da58c6-cefa-46cc-9486-f9280206d8f2
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
IUPAC Name 4,5,7,8-tetramethoxyfuro[2,3-b]quinoline
SMILES (Canonical) COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
SMILES (Isomeric) COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
InChI InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3
InChI Key XTCGYRFLVLFRGW-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C15H15NO5
Molecular Weight 289.28 g/mol
Exact Mass 289.09502258 g/mol
Topological Polar Surface Area (TPSA) 63.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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521-43-7
5,7,8-Trimethoxydictamnine
4,5,7,8-tetramethoxyfuro[2,3-b]quinoline
Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-
BRN 0302664
4,5,7,8-Tetramethoxyfuro(2,3-b)quinoline
4,5,7,8-tetramethoxy-furo[2,3-b]quinoline
4-27-00-02314 (Beilstein Handbook Reference)
Furo[2,3-b]quinoline, 4,5,7,8-tetramethoxy-
CHEBI:2436
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acronycidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 + 0.6888 68.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.5489 54.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9586 95.86%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6411 64.11%
P-glycoprotein inhibitior - 0.8401 84.01%
P-glycoprotein substrate - 0.8493 84.93%
CYP3A4 substrate - 0.5805 58.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3562 35.62%
CYP3A4 inhibition + 0.5272 52.72%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.8664 86.64%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.5415 54.15%
CYP inhibitory promiscuity + 0.7298 72.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4832 48.32%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.4943 49.43%
Skin irritation - 0.8396 83.96%
Skin corrosion - 0.9690 96.90%
Ames mutagenesis + 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7672 76.72%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6252 62.52%
Acute Oral Toxicity (c) III 0.5276 52.76%
Estrogen receptor binding + 0.6568 65.68%
Androgen receptor binding + 0.6596 65.96%
Thyroid receptor binding + 0.7811 78.11%
Glucocorticoid receptor binding + 0.8238 82.38%
Aromatase binding + 0.8184 81.84%
PPAR gamma + 0.5922 59.22%
Honey bee toxicity - 0.8811 88.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity - 0.6478 64.78%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.30% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 93.28% 94.03%
CHEMBL5747 Q92793 CREB-binding protein 93.10% 95.12%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.76% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.53% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.56% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.30% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.24% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.31% 93.65%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.77% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.54% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.24% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.62% 93.99%

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.
Limonium bicolor
Medicosma subsessilis
Melicope leptococca
Sarcomelicope argyrophylla
Sarcomelicope leiocarpa
Sarcomelicope megistophylla

Cross-Links

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PubChem 95708
NPASS NPC237161
LOTUS LTS0189625
wikiData Q27105666