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2-[(6R,6aS,10aS)-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

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 af81f145-23c5-4581-a3c8-6521ae3ec8a1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-[(6R,6aS,10aS)-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=C[C@H]2[C@H]([C@@H](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/t26-,29+,32+/m0/s1
InChI Key UADRMLKKBNUNBP-MRPJDYLLSA-N
Popularity 0 references 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
Atomic LogP (AlogP) 6.67
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(6R,6aS,10aS)-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 (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.6492 64.92%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.3627 36.27%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.7642 76.42%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.6221 62.21%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.9345 93.45%
P-glycoprotein substrate + 0.7963 79.63%
CYP3A4 substrate + 0.7570 75.70%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate + 0.5211 52.11%
CYP3A4 inhibition - 0.5902 59.02%
CYP2C9 inhibition - 0.7009 70.09%
CYP2C19 inhibition - 0.6157 61.57%
CYP2D6 inhibition - 0.6462 64.62%
CYP1A2 inhibition - 0.5536 55.36%
CYP2C8 inhibition + 0.5997 59.97%
CYP inhibitory promiscuity + 0.7573 75.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6772 67.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9726 97.26%
Skin irritation - 0.7314 73.14%
Skin corrosion - 0.8744 87.44%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9105 91.05%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6841 68.41%
skin sensitisation - 0.8073 80.73%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8790 87.90%
Acute Oral Toxicity (c) III 0.5290 52.90%
Estrogen receptor binding + 0.6970 69.70%
Androgen receptor binding + 0.7170 71.70%
Thyroid receptor binding + 0.7514 75.14%
Glucocorticoid receptor binding + 0.7595 75.95%
Aromatase binding + 0.7324 73.24%
PPAR gamma + 0.7272 72.72%
Honey bee toxicity - 0.6888 68.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9379 93.79%

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 163195554
LOTUS LTS0175572
wikiData Q104945637