Methyl 12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Details

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Internal ID edd6c725-13d4-4d6f-b674-cf296efa8dae
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name methyl 12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES (Canonical) CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
SMILES (Isomeric) CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI InChI=1S/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3
InChI Key YEMKFBSUDUKXBV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36N2O7
Molecular Weight 548.60 g/mol
Exact Mass 548.25225149 g/mol
Topological Polar Surface Area (TPSA) 95.60 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 12-[1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9481 94.81%
Caco-2 - 0.6662 66.62%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7661 76.61%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.8851 88.51%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.9114 91.14%
P-glycoprotein substrate + 0.7318 73.18%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.7969 79.69%
CYP3A4 inhibition - 0.8573 85.73%
CYP2C9 inhibition - 0.8195 81.95%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.7386 73.86%
CYP1A2 inhibition - 0.5720 57.20%
CYP2C8 inhibition + 0.7306 73.06%
CYP inhibitory promiscuity - 0.8271 82.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4738 47.38%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9417 94.17%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9297 92.97%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5175 51.75%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8259 82.59%
Acute Oral Toxicity (c) III 0.6142 61.42%
Estrogen receptor binding + 0.8268 82.68%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.6452 64.52%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.6765 67.65%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.8277 82.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9929 99.29%

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 97.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.93% 85.14%
CHEMBL2535 P11166 Glucose transporter 94.64% 98.75%
CHEMBL4208 P20618 Proteasome component C5 94.09% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.67% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.51% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.40% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.04% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 86.20% 90.17%
CHEMBL5028 O14672 ADAM10 85.32% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 85.08% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 82.76% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.43% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.54% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.15% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.92% 89.62%
CHEMBL1255126 O15151 Protein Mdm4 80.88% 90.20%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.64% 99.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.17% 90.24%
CHEMBL3524 P56524 Histone deacetylase 4 80.06% 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.
Alstonia venenata

Cross-Links

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PubChem 155886207
LOTUS LTS0179419
wikiData Q105347307