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Latonduine A

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 d10175fd-679d-427e-9ee6-3c129fc6728a
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name 12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H7Br2N5O/c11-6-5-3-1-15-10(13)16-4(3)2-14-9(18)7(5)17-8(6)12/h1,17H,2H2,(H,14,18)(H2,13,15,16)
InChI Key GGCJGNBVVMDYKM-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C10H7Br2N5O
Molecular Weight 373.00 g/mol
Exact Mass 372.89969 g/mol
Topological Polar Surface Area (TPSA) 96.70 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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12-Amino-3,4-dibromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
12-amino-3,4-dibromo-5,8,11,13-tetrazatricyclo(8.4.0.02,6)tetradeca-1(14),2(6),3,10,12-pentaen-7-one
RefChem:152458
CHEMBL5172255
Latonduine-A
SCHEMBL13042347
SCHEMBL30092230
GLXC-25264
BDBM50594266

2D Structure

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2D Structure of Latonduine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.5478 54.78%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Lysosomes 0.3581 35.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9539 95.39%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6721 67.21%
P-glycoprotein inhibitior - 0.9408 94.08%
P-glycoprotein substrate - 0.6453 64.53%
CYP3A4 substrate - 0.5207 52.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8877 88.77%
CYP3A4 inhibition - 0.7236 72.36%
CYP2C9 inhibition - 0.8961 89.61%
CYP2C19 inhibition - 0.8262 82.62%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition + 0.6831 68.31%
CYP2C8 inhibition - 0.6350 63.50%
CYP inhibitory promiscuity - 0.8690 86.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8222 82.22%
Carcinogenicity (trinary) Non-required 0.6064 60.64%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.7904 79.04%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5725 57.25%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6994 69.94%
skin sensitisation - 0.8784 87.84%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5091 50.91%
Acute Oral Toxicity (c) III 0.5880 58.80%
Estrogen receptor binding + 0.6002 60.02%
Androgen receptor binding - 0.5122 51.22%
Thyroid receptor binding + 0.6743 67.43%
Glucocorticoid receptor binding + 0.7169 71.69%
Aromatase binding + 0.5699 56.99%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.8435 84.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.5917 59.17%

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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.88% 85.30%
CHEMBL1937 Q92769 Histone deacetylase 2 95.52% 94.75%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 93.30% 95.72%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 92.37% 81.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.19% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 91.06% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.50% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.23% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.98% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.19% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.18% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.17% 88.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.14% 91.38%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 87.10% 95.20%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.91% 95.69%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.76% 96.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.74% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.01% 96.21%
CHEMBL230 P35354 Cyclooxygenase-2 84.89% 89.63%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.34% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.98% 82.69%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 83.81% 96.64%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 83.78% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 83.61% 80.71%
CHEMBL1829 O15379 Histone deacetylase 3 83.01% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL2535 P11166 Glucose transporter 82.85% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.48% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.44% 90.08%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.02% 93.00%

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 11440210
LOTUS LTS0169558
wikiData Q105007953