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Batzelladine 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 57ce7498-e0b2-4acc-a391-c70e9df8c60a
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-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/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1
InChI Key WZGMBJKFYVONHF-LJQXCJTBSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C42H73N9O4
Molecular Weight 768.10 g/mol
Exact Mass 767.57855184 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 25

Synonyms

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CHEBI:65466
9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
CHEMBL1077543
Q27133908
9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

2D Structure

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2D Structure of Batzelladine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9583 95.83%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5785 57.85%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.5000 50.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9495 94.95%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.8566 85.66%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.8083 80.83%
CYP2C9 inhibition - 0.6787 67.87%
CYP2C19 inhibition - 0.6936 69.36%
CYP2D6 inhibition - 0.8114 81.14%
CYP1A2 inhibition - 0.6614 66.14%
CYP2C8 inhibition + 0.7109 71.09%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.7538 75.38%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.5382 53.82%
Human Ether-a-go-go-Related Gene inhibition - 0.5794 57.94%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6861 68.61%
Acute Oral Toxicity (c) III 0.5861 58.61%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.7350 73.50%
Thyroid receptor binding + 0.5589 55.89%
Glucocorticoid receptor binding + 0.5873 58.73%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.6662 66.62%
Honey bee toxicity - 0.8071 80.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7434 74.34%
Fish aquatic toxicity + 0.9871 98.71%

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 99.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.64% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 97.03% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.27% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.00% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.11% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL4072 P07858 Cathepsin B 92.62% 93.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.25% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.96% 100.00%
CHEMBL238 Q01959 Dopamine transporter 90.31% 95.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.28% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.94% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 88.45% 98.03%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.10% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.64% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.37% 96.90%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.38% 82.69%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.24% 80.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.08% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 84.58% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.17% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.37% 92.86%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.28% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL202 P00374 Dihydrofolate reductase 82.51% 89.92%
CHEMBL340 P08684 Cytochrome P450 3A4 80.88% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.47% 97.29%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.45% 90.24%

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 12148763
LOTUS LTS0264340
wikiData Q27133908