2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine

Details

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Internal ID 21ea403e-42e5-49f1-8f09-fbf6fbe6b0f1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine
SMILES (Canonical) CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C
SMILES (Isomeric) CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C
InChI InChI=1S/C33H42N4/c1-21-19-26-29(33(2,3)20-21)32(30-24(16-18-36(5)6)22-11-7-9-13-27(22)35-30)37-28-14-10-8-12-23(28)25(31(26)37)15-17-34-4/h7-14,19,26,29,32,34-35H,15-18,20H2,1-6H3
InChI Key UADRMLKKBNUNBP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H42N4
Molecular Weight 494.70 g/mol
Exact Mass 494.34094736 g/mol
Topological Polar Surface Area (TPSA) 36.00 Ų
XlogP 6.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-11-yl]-N-methylethanamine

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 99.93% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 98.10% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.40% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 97.28% 95.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 96.81% 85.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.54% 88.56%
CHEMBL228 P31645 Serotonin transporter 96.08% 95.51%
CHEMBL1937 Q92769 Histone deacetylase 2 95.95% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.69% 90.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.23% 95.17%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 94.33% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.74% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 91.82% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 91.01% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.99% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 90.58% 92.97%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.24% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.91% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.83% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.52% 85.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.65% 89.44%
CHEMBL5028 O14672 ADAM10 85.59% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.29% 96.67%
CHEMBL202 P00374 Dihydrofolate reductase 85.21% 89.92%
CHEMBL222 P23975 Norepinephrine transporter 84.83% 96.06%
CHEMBL2996 Q05655 Protein kinase C delta 84.33% 97.79%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 83.43% 97.15%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.85% 96.25%
CHEMBL4302 P08183 P-glycoprotein 1 82.79% 92.98%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 81.67% 80.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.60% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.66% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.27% 85.14%

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.
Flindersia fournieri

Cross-Links

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PubChem 163044220
LOTUS LTS0082316
wikiData Q105268654