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1-Hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione

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 bb3c968d-d082-4a17-b52c-57e89cea4324
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3
InChI Key PKXCLEPXRNTYPU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O5
Molecular Weight 477.60 g/mol
Exact Mass 477.22637110 g/mol
Topological Polar Surface Area (TPSA) 92.10 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8192 81.92%
Caco-2 - 0.5493 54.93%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7200 72.00%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7575 75.75%
P-glycoprotein substrate + 0.6800 68.00%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate + 0.8078 80.78%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.7595 75.95%
CYP2C9 inhibition - 0.8410 84.10%
CYP2C19 inhibition - 0.7793 77.93%
CYP2D6 inhibition - 0.9041 90.41%
CYP1A2 inhibition - 0.8340 83.40%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.5569 55.69%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9554 95.54%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6789 67.89%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5751 57.51%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6666 66.66%
Acute Oral Toxicity (c) III 0.6748 67.48%
Estrogen receptor binding + 0.7080 70.80%
Androgen receptor binding + 0.7677 76.77%
Thyroid receptor binding + 0.5445 54.45%
Glucocorticoid receptor binding + 0.8425 84.25%
Aromatase binding + 0.7462 74.62%
PPAR gamma + 0.6886 68.86%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9162 91.62%

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 99.04% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 96.65% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.62% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.11% 95.69%
CHEMBL1871 P10275 Androgen Receptor 92.94% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.68% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.98% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.30% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL240 Q12809 HERG 88.98% 89.76%
CHEMBL4208 P20618 Proteasome component C5 87.38% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.41% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.34% 97.09%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 84.44% 92.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.39% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.19% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.74% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 83.35% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.08% 93.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.35% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.08% 82.38%

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 162924333
LOTUS LTS0237650
wikiData Q104194951