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Gelliusine A

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 2461a1e5-e416-4db7-8c1f-416df76b9e17
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins
IUPAC Name 2,6-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
SMILES (Canonical) C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C=C4C(=C3)NC(=C4CCN)C(CN)C5=CNC6=C5C=CC(=C6)Br)O
SMILES (Isomeric) C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C=C4C(=C3)NC(=C4CCN)C(CN)C5=CNC6=C5C=CC(=C6)Br)O
InChI InChI=1S/C30H30Br2N6O/c31-15-1-3-17-24(13-36-26(17)7-15)22(11-34)21-9-28-20(10-29(21)39)19(5-6-33)30(38-28)23(12-35)25-14-37-27-8-16(32)2-4-18(25)27/h1-4,7-10,13-14,22-23,36-39H,5-6,11-12,33-35H2
InChI Key CYAJKOUHPRYFRD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30Br2N6O
Molecular Weight 650.40 g/mol
Exact Mass 650.08274 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 4
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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159903-67-0
2,6-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
Gelliusine B
2,6-Bis(2-amino-1-(6-bromo-1H-indol-3-yl)ethyl)-3-(2-aminoethyl)-1H-indol-5-ol
CHEMBL519922
SCHEMBL4652016
DTXSID80936191
2,6-BIS[2-AMINO-1-(6-BROMO-1H-INDOL-3-YL)ETHYL]-3-(2-AMINOETHYL)-1H-IN DOL-5-OL
1H-Indol-5-ol, 2,6-bis(2-amino-1-(6-bromo-1H-indol-3-yl)ethyl)-3-(2-aminoethyl)-

2D Structure

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2D Structure of Gelliusine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.4967 49.67%
OATP2B1 inhibitior + 0.5736 57.36%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.9182 91.82%
P-glycoprotein inhibitior + 0.8439 84.39%
P-glycoprotein substrate - 0.5698 56.98%
CYP3A4 substrate + 0.5268 52.68%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate + 0.5307 53.07%
CYP3A4 inhibition + 0.6032 60.32%
CYP2C9 inhibition - 0.6275 62.75%
CYP2C19 inhibition - 0.5502 55.02%
CYP2D6 inhibition + 0.8437 84.37%
CYP1A2 inhibition + 0.9069 90.69%
CYP2C8 inhibition + 0.6765 67.65%
CYP inhibitory promiscuity + 0.8659 86.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5922 59.22%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9375 93.75%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8822 88.22%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6157 61.57%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9654 96.54%
Acute Oral Toxicity (c) III 0.5015 50.15%
Estrogen receptor binding + 0.8178 81.78%
Androgen receptor binding + 0.7134 71.34%
Thyroid receptor binding + 0.7119 71.19%
Glucocorticoid receptor binding + 0.7547 75.47%
Aromatase binding + 0.7029 70.29%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.8508 85.08%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.4640 46.40%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.89% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.92% 91.49%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.76% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.08% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 89.93% 93.18%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.07% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.96% 91.71%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.80% 93.24%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 86.78% 96.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.51% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.47% 91.38%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.24% 94.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.82% 91.79%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.82% 83.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL1781 P11387 DNA topoisomerase I 82.53% 97.00%
CHEMBL5485 P14920 D-amino-acid oxidase 81.96% 96.57%
CHEMBL2535 P11166 Glucose transporter 81.72% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.40% 97.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.31% 82.86%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.67% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 157833
LOTUS LTS0125522
wikiData Q82912386