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Arnoamine B

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 edd3efaf-a31e-4e4a-a541-952d029178f6
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 13-methoxy-8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaene
SMILES (Canonical) COC1=CC2=C3C4=C(C=CN=C14)C5=CC=CC=C5N3C=C2
SMILES (Isomeric) COC1=CC2=C3C4=C(C=CN=C14)C5=CC=CC=C5N3C=C2
InChI InChI=1S/C18H12N2O/c1-21-15-10-11-7-9-20-14-5-3-2-4-12(14)13-6-8-19-17(15)16(13)18(11)20/h2-10H,1H3
InChI Key YXPUKIVVULSJNK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H12N2O
Molecular Weight 272.30 g/mol
Exact Mass 272.094963011 g/mol
Topological Polar Surface Area (TPSA) 26.50 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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13-Methoxy-8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaene

2D Structure

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2D Structure of Arnoamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.7439 74.39%
Blood Brain Barrier + 0.8446 84.46%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.8073 80.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9230 92.30%
OATP1B3 inhibitior + 0.9603 96.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7436 74.36%
P-glycoprotein inhibitior - 0.7304 73.04%
P-glycoprotein substrate - 0.6108 61.08%
CYP3A4 substrate + 0.5352 53.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7016 70.16%
CYP3A4 inhibition + 0.7826 78.26%
CYP2C9 inhibition - 0.7384 73.84%
CYP2C19 inhibition + 0.5682 56.82%
CYP2D6 inhibition + 0.6456 64.56%
CYP1A2 inhibition + 0.9551 95.51%
CYP2C8 inhibition + 0.7064 70.64%
CYP inhibitory promiscuity + 0.8795 87.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4918 49.18%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.7346 73.46%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6416 64.16%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.9161 91.61%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4714 47.14%
Acute Oral Toxicity (c) III 0.6385 63.85%
Estrogen receptor binding + 0.9178 91.78%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.8192 81.92%
Glucocorticoid receptor binding + 0.9372 93.72%
Aromatase binding + 0.8856 88.56%
PPAR gamma + 0.6911 69.11%
Honey bee toxicity - 0.8978 89.78%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity - 0.6408 64.08%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.55% 86.33%
CHEMBL2535 P11166 Glucose transporter 94.39% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.95% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.53% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.77% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.05% 98.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.77% 93.65%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 89.09% 95.50%
CHEMBL5747 Q92793 CREB-binding protein 88.48% 95.12%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.43% 97.53%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.14% 96.67%
CHEMBL4208 P20618 Proteasome component C5 87.67% 90.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.51% 94.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.16% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.78% 85.14%
CHEMBL308 P06493 Cyclin-dependent kinase 1 86.65% 91.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.73% 96.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 85.27% 96.47%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.22% 96.39%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.05% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.44% 82.69%
CHEMBL5014 O43353 Serine/threonine-protein kinase RIPK2 84.04% 86.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.11% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.06% 100.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.88% 92.67%
CHEMBL1255126 O15151 Protein Mdm4 80.25% 90.20%
CHEMBL5903 Q04771 Activin receptor type-1 80.15% 89.93%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.13% 91.43%
CHEMBL3524 P56524 Histone deacetylase 4 80.04% 92.97%

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.
There are no matching plants.

Cross-Links

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PubChem 10445929
LOTUS LTS0140656
wikiData Q105368072