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7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-6a,8,10,10a-tetrahydro-6H-isoindolo[2,1-a]indol-9-ol

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 235ab51f-6346-429a-8b55-3fd01c2b545d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-6a,8,10,10a-tetrahydro-6H-isoindolo[2,1-a]indol-9-ol
SMILES (Canonical) CC1(CC(CC2C1C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCNC)(C)O)C
SMILES (Isomeric) CC1(CC(CC2C1C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCNC)(C)O)C
InChI InChI=1S/C32H42N4O/c1-31(2)19-32(3,37)18-24-27(31)30(28-22(14-16-33-4)20-10-6-8-12-25(20)35-28)36-26-13-9-7-11-21(26)23(29(24)36)15-17-34-5/h6-13,24,27,30,33-35,37H,14-19H2,1-5H3
InChI Key MEZRFUKEDLRTQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42N4O
Molecular Weight 498.70 g/mol
Exact Mass 498.33586198 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-6a,8,10,10a-tetrahydro-6H-isoindolo[2,1-a]indol-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.7288 72.88%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5310 53.10%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5471 54.71%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.8685 86.85%
P-glycoprotein substrate + 0.7326 73.26%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 0.6171 61.71%
CYP2D6 substrate + 0.4123 41.23%
CYP3A4 inhibition + 0.5289 52.89%
CYP2C9 inhibition - 0.8518 85.18%
CYP2C19 inhibition - 0.7749 77.49%
CYP2D6 inhibition - 0.7327 73.27%
CYP1A2 inhibition - 0.8414 84.14%
CYP2C8 inhibition + 0.6642 66.42%
CYP inhibitory promiscuity - 0.6581 65.81%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6480 64.80%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9509 95.09%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.8818 88.18%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7928 79.28%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8464 84.64%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8569 85.69%
Acute Oral Toxicity (c) III 0.6016 60.16%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7659 76.59%
Thyroid receptor binding + 0.7533 75.33%
Glucocorticoid receptor binding + 0.7816 78.16%
Aromatase binding + 0.7477 74.77%
PPAR gamma + 0.7532 75.32%
Honey bee toxicity - 0.7878 78.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.4542 45.42%

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 99.31% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 98.53% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.51% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.18% 85.14%
CHEMBL222 P23975 Norepinephrine transporter 94.11% 96.06%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.74% 95.83%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.26% 88.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.02% 95.17%
CHEMBL2581 P07339 Cathepsin D 89.34% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.09% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.52% 97.50%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 87.47% 97.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.54% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.53% 96.39%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.97% 90.08%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.76% 91.79%
CHEMBL5028 O14672 ADAM10 83.28% 97.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.78% 90.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.46% 95.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.19% 85.49%
CHEMBL1937 Q92769 Histone deacetylase 2 80.18% 94.75%

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 162961693
LOTUS LTS0197093
wikiData Q105162497