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Batzelladine F

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 4ec0a927-d94d-445b-965d-73756cd4fd6e
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26?,27-,28-,29?,30+,31+,32+,33+,34+/m1/s1
InChI Key OQQOMTYUIIYYMD-XWJPFPEWSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C37H64N6O2
Molecular Weight 624.90 g/mol
Exact Mass 624.50907531 g/mol
Topological Polar Surface Area (TPSA) 81.60 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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188112-82-5
6-((2aS,4R,7R,8aS)-7-Methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)-1-methylhexyl (2aS,3S,4R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
7-[(1S,4S,6R,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
6-[(2aS,4R,7R,8aS)-7-Methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-1-methylhexyl (2aS,3S,4R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
DTXSID50940301
[1-methyl-6-(methyl[?]yl)hexyl] methyl(nonyl)[?]carboxylate
7-(7-Methyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)heptan-2-yl 4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate

2D Structure

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2D Structure of Batzelladine F

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 - 0.8355 83.55%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5456 54.56%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9411 94.11%
P-glycoprotein inhibitior + 0.7080 70.80%
P-glycoprotein substrate + 0.8035 80.35%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.8149 81.49%
CYP3A4 inhibition - 0.5983 59.83%
CYP2C9 inhibition - 0.7539 75.39%
CYP2C19 inhibition - 0.7436 74.36%
CYP2D6 inhibition - 0.7376 73.76%
CYP1A2 inhibition - 0.7883 78.83%
CYP2C8 inhibition + 0.6004 60.04%
CYP inhibitory promiscuity - 0.6794 67.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6117 61.17%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.8993 89.93%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6025 60.25%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7284 72.84%
Acute Oral Toxicity (c) III 0.5477 54.77%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.6804 68.04%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5519 55.19%
Aromatase binding + 0.6786 67.86%
PPAR gamma + 0.6402 64.02%
Honey bee toxicity - 0.8696 86.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8082 80.82%
Fish aquatic toxicity + 0.8930 89.30%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.83% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.90% 97.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.16% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.00% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.23% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.18% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.12% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.09% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.90% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.38% 91.81%
CHEMBL4072 P07858 Cathepsin B 88.59% 93.67%
CHEMBL238 Q01959 Dopamine transporter 88.29% 95.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.24% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.24% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.97% 82.69%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.75% 97.64%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.88% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.55% 96.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.35% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.29% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.02% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.75% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.35% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.80% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.72% 90.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.53% 97.23%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.41% 95.27%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.06% 96.21%

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 490397
LOTUS LTS0230928
wikiData Q82916903