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Villalstonine

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 4d36f56c-3717-4b3b-a895-56b25a9f4238
Taxonomy Alkaloids and derivatives > Pleiocarpaman alkaloids
IUPAC Name methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
SMILES (Canonical) CC=C1CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C
SMILES (Isomeric) C/C=C/1\CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C
InChI InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+
InChI Key XXNYZYBYNFRERU-TXNBCWFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H48N4O4
Molecular Weight 660.80 g/mol
Exact Mass 660.36755603 g/mol
Topological Polar Surface Area (TPSA) 59.40 Ų
XlogP 5.20

Synonyms

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2723-56-0
methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
NSC 222838
DTXSID801336397
NSC222838
NSC-222838
Q15427939

2D Structure

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2D Structure of Villalstonine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL240 Q12809 HERG 99.65% 89.76%
CHEMBL1914 P06276 Butyrylcholinesterase 99.09% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.90% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.07% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.27% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.26% 99.23%
CHEMBL2535 P11166 Glucose transporter 91.08% 98.75%
CHEMBL2581 P07339 Cathepsin D 89.93% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.53% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.50% 95.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.63% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.98% 97.25%
CHEMBL217 P14416 Dopamine D2 receptor 86.81% 95.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.51% 96.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.21% 92.67%
CHEMBL340 P08684 Cytochrome P450 3A4 85.12% 91.19%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.74% 93.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.45% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.02% 94.08%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.25% 96.39%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.06% 94.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.09% 95.83%
CHEMBL4208 P20618 Proteasome component C5 80.82% 90.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.55% 97.56%

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 angustifolia
Alstonia macrophylla

Cross-Links

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PubChem 5476353
LOTUS LTS0063605
wikiData Q15427939