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CID 14655889

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 e294ca34-3d69-427b-ab62-58a2745b4e25
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC34CCC5(C(C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@@]34CC[C@@]5([C@@H](C4)OC)C6=C(CCN5)C7=CC(=C(C=C7N6)OC)OC)OC)OC
InChI InChI=1S/C32H41N3O5/c1-35-12-8-18-13-25(38-4)29(40-6)28-27(18)22(35)16-31(28)9-10-32(26(17-31)39-5)30-19(7-11-33-32)20-14-23(36-2)24(37-3)15-21(20)34-30/h13-15,22,26,33-34H,7-12,16-17H2,1-6H3/t22-,26+,31+,32+/m0/s1
InChI Key ZMXOTQPMBUEKBU-FISJXYBUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H41N3O5
Molecular Weight 547.70 g/mol
Exact Mass 547.30462142 g/mol
Topological Polar Surface Area (TPSA) 77.20 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 14655889

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.27% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 96.05% 92.98%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.67% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.58% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.54% 91.79%
CHEMBL2535 P11166 Glucose transporter 92.98% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.73% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 91.60% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 91.49% 95.62%
CHEMBL5747 Q92793 CREB-binding protein 91.34% 95.12%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 91.06% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.91% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.96% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.90% 91.03%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.44% 90.95%
CHEMBL3438 Q05513 Protein kinase C zeta 88.12% 88.48%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.64% 93.99%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 86.42% 100.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.98% 96.86%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.55% 94.78%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.25% 91.11%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.64% 92.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.09% 96.39%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.67% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.29% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.27% 95.56%
CHEMBL3820 P35557 Hexokinase type IV 82.20% 91.96%
CHEMBL1902 P62942 FK506-binding protein 1A 81.28% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.42% 99.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.22% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14655889
LOTUS LTS0208254
wikiData Q105379801