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Carapanaubine

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 99cc5553-af32-4477-9aee-165c9cc7b2dc
Taxonomy Organoheterocyclic compounds > Indolizidines
IUPAC Name methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-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(=C(C=C5NC4=O)OC)OC
SMILES (Isomeric) C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC
InChI InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1
InChI Key QIZNWMMOECVGAP-GHTUMPRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H28N2O6
Molecular Weight 428.50 g/mol
Exact Mass 428.19473662 g/mol
Topological Polar Surface Area (TPSA) 86.30 Ų
XlogP 1.60

Synonyms

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1255-02-3
C09106
AC1L9C5B
methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CHEBI:3384
DTXSID40331724
Q27106057

2D Structure

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2D Structure of Carapanaubine

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 99.33% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.92% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.32% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.76% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.11% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.99% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.64% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.75% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.31% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.64% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.14% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.96% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.94% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.49% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.29% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.58% 92.62%
CHEMBL5028 O14672 ADAM10 80.87% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.25% 94.42%

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.
Ochrosia alyxioides
Rauvolfia volkensii
Vinca difformis subsp. sardoa

Cross-Links

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PubChem 442037
LOTUS LTS0165866
wikiData Q27106057