RauniticineoxindoleB

Details

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Internal ID adbdbe7f-ecf3-41bd-b72a-13c756575140
Taxonomy Organoheterocyclic compounds > Indolizidines
IUPAC Name methyl (1R,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
SMILES (Canonical) CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
SMILES (Isomeric) C[C@@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
InChI InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18+,21-/m1/s1
InChI Key JMIAZDVHNCCPDM-FTHPTINMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24N2O4
Molecular Weight 368.40 g/mol
Exact Mass 368.17360725 g/mol
Topological Polar Surface Area (TPSA) 67.90 Ų
XlogP 1.60

Synonyms

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RauniticineoxindoleB
Rauniticine oxindole B

2D Structure

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2D Structure of RauniticineoxindoleB

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.91% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.35% 99.23%
CHEMBL4208 P20618 Proteasome component C5 88.04% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.21% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.96% 90.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.47% 94.08%
CHEMBL5028 O14672 ADAM10 85.16% 97.50%
CHEMBL2581 P07339 Cathepsin D 84.88% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.50% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.09% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.54% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.15% 91.65%

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.
Uncaria longiflora

Cross-Links

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PubChem 11914175
LOTUS LTS0189361
wikiData Q105131427