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Novacine

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 08dae918-4db7-4efe-8837-7b5a72bad571
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
SMILES (Canonical) CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1
SMILES (Isomeric) CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1
InChI InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1
InChI Key POLBLONFVZXVPI-SVFVWZOVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28N2O5
Molecular Weight 424.50 g/mol
Exact Mass 424.19982200 g/mol
Topological Polar Surface Area (TPSA) 68.30 Ų
XlogP 0.20

Synonyms

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CHEMBL2164627
CHEBI:132669
2,3-dimethoxy-19-methyl-16,19-seco-strychnidine-10,16-dione
(1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
(4aR,6aS,12aS,12bR,12cS)-8,9-dimethoxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione

2D Structure

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2D Structure of Novacine

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
CHEMBL204 P00734 Thrombin 97.74% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.73% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.52% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.43% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.24% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.25% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.72% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.57% 97.33%
CHEMBL5747 Q92793 CREB-binding protein 86.45% 95.12%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 86.11% 98.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.19% 99.23%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.30% 88.84%
CHEMBL217 P14416 Dopamine D2 receptor 83.23% 95.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.81% 95.53%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.66% 90.24%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.59% 96.39%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.48% 92.94%
CHEMBL2535 P11166 Glucose transporter 80.22% 98.75%

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.
Strychnos icaja
Strychnos nux-vomica
Strychnos wallichiana

Cross-Links

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PubChem 12314414
LOTUS LTS0180715
wikiData Q104394066