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

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 d1c27313-083a-4c82-8273-b871f68f0669
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-[2-[11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine
SMILES (Canonical) CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCN(C)C)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C
SMILES (Isomeric) CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCN(C)C)C5=C(C6=CC=CC=C6N5)CCN(C)C)C(C1)(C)C
InChI InChI=1S/C34H44N4/c1-22-20-27-30(34(2,3)21-22)33(31-25(16-18-36(4)5)23-12-8-10-14-28(23)35-31)38-29-15-11-9-13-24(29)26(32(27)38)17-19-37(6)7/h8-15,20,27,30,33,35H,16-19,21H2,1-7H3
InChI Key KTNDVQALWXIUSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44N4
Molecular Weight 508.70 g/mol
Exact Mass 508.35659742 g/mol
Topological Polar Surface Area (TPSA) 27.20 Ų
XlogP 6.50
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.6134 61.34%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5729 57.29%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.7468 74.68%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.6471 64.71%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.9320 93.20%
P-glycoprotein substrate + 0.6949 69.49%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate + 0.5258 52.58%
CYP3A4 inhibition - 0.6832 68.32%
CYP2C9 inhibition - 0.6681 66.81%
CYP2C19 inhibition - 0.6467 64.67%
CYP2D6 inhibition - 0.5911 59.11%
CYP1A2 inhibition - 0.5547 55.47%
CYP2C8 inhibition + 0.5260 52.60%
CYP inhibitory promiscuity + 0.7970 79.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6935 69.35%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9626 96.26%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.8794 87.94%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9312 93.12%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7091 70.91%
skin sensitisation - 0.8080 80.80%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8772 87.72%
Acute Oral Toxicity (c) III 0.4696 46.96%
Estrogen receptor binding + 0.6992 69.92%
Androgen receptor binding + 0.7150 71.50%
Thyroid receptor binding + 0.7494 74.94%
Glucocorticoid receptor binding + 0.7425 74.25%
Aromatase binding + 0.7245 72.45%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9704 97.04%

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 99.85% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.21% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.77% 88.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 96.70% 85.49%
CHEMBL255 P29275 Adenosine A2b receptor 96.27% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 95.68% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.22% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.01% 90.08%
CHEMBL228 P31645 Serotonin transporter 94.78% 95.51%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 94.50% 90.71%
CHEMBL2581 P07339 Cathepsin D 91.32% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 90.93% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.78% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 89.94% 92.97%
CHEMBL230 P35354 Cyclooxygenase-2 89.78% 89.63%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.52% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.50% 91.11%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.11% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.92% 94.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.91% 89.44%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.13% 96.25%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.88% 97.25%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.49% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.97% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.60% 95.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.39% 96.67%
CHEMBL2996 Q05655 Protein kinase C delta 83.34% 97.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.92% 96.39%
CHEMBL4302 P08183 P-glycoprotein 1 81.65% 92.98%
CHEMBL325 Q13547 Histone deacetylase 1 81.45% 95.92%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%

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 76527499
LOTUS LTS0248168
wikiData Q105145874