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2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-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 18ff67e2-6824-4ac8-982c-d59152ffc5a5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine
SMILES (Canonical) CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCNC)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)CCNC)C(C1)(C)C
InChI InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m0/s1
InChI Key FBZQUXDSJCSNQP-BOBPPRSMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40N4
Molecular Weight 480.70 g/mol
Exact Mass 480.32529729 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.33
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL4453682
69461-07-0

2D Structure

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2D Structure of 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-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 - 0.6117 61.17%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3627 36.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7897 78.97%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.6221 62.21%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.9490 94.90%
P-glycoprotein substrate + 0.7587 75.87%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4364 43.64%
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 + 0.6936 69.36%
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 - 0.9683 96.83%
Skin irritation - 0.7314 73.14%
Skin corrosion - 0.8744 87.44%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9456 94.56%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8073 80.73%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6956 69.56%
Acute Oral Toxicity (c) III 0.5290 52.90%
Estrogen receptor binding + 0.7362 73.62%
Androgen receptor binding + 0.7254 72.54%
Thyroid receptor binding + 0.7533 75.33%
Glucocorticoid receptor binding + 0.7559 75.59%
Aromatase binding + 0.7370 73.70%
PPAR gamma + 0.7466 74.66%
Honey bee toxicity - 0.7351 73.51%
Biodegradation - 0.8750 87.50%
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 99.39% 89.76%
CHEMBL255 P29275 Adenosine A2b receptor 97.93% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 96.92% 89.63%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.93% 93.99%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.96% 95.17%
CHEMBL1937 Q92769 Histone deacetylase 2 94.48% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.86% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.92% 95.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 92.50% 85.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.20% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.31% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 90.77% 95.00%
CHEMBL222 P23975 Norepinephrine transporter 90.64% 96.06%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.90% 90.71%
CHEMBL2581 P07339 Cathepsin D 88.67% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 87.68% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.74% 90.08%
CHEMBL228 P31645 Serotonin transporter 86.14% 95.51%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.89% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.90% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.75% 94.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.41% 95.83%
CHEMBL5028 O14672 ADAM10 84.28% 97.50%
CHEMBL1936 P10721 Stem cell growth factor receptor 84.21% 84.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.72% 97.50%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.37% 96.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.10% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 83.01% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.36% 92.98%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.74% 94.23%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 80.76% 97.15%

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.
Rubus chingii
Spermacoce verticillata

Cross-Links

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PubChem 57412092
NPASS NPC14062
LOTUS LTS0042800
wikiData Q104397280