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9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione

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 ed63f57c-400c-4302-810c-5c44930e5782
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)
InChI Key KJMPCWQWZNLNTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H37N3O3
Molecular Weight 511.70 g/mol
Exact Mass 511.28349205 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8149 81.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4654 46.54%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.7050 70.50%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.6099 60.99%
CYP2C9 inhibition + 0.6199 61.99%
CYP2C19 inhibition + 0.5627 56.27%
CYP2D6 inhibition - 0.8609 86.09%
CYP1A2 inhibition - 0.7126 71.26%
CYP2C8 inhibition + 0.6314 63.14%
CYP inhibitory promiscuity + 0.9482 94.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4960 49.60%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9645 96.45%
Skin irritation - 0.8042 80.42%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5422 54.22%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6364 63.64%
Acute Oral Toxicity (c) II 0.3659 36.59%
Estrogen receptor binding + 0.7385 73.85%
Androgen receptor binding + 0.7111 71.11%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.7875 78.75%
Aromatase binding + 0.6303 63.03%
PPAR gamma + 0.7558 75.58%
Honey bee toxicity - 0.7015 70.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8977 89.77%

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 99.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 98.03% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.01% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.84% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 95.65% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.68% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.10% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.33% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.46% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.84% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.75% 92.62%
CHEMBL2535 P11166 Glucose transporter 89.70% 98.75%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.28% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 88.93% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.51% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.21% 85.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.97% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.49% 95.56%
CHEMBL1829 O15379 Histone deacetylase 3 83.65% 95.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.08% 83.82%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.13% 97.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.74% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 81.42% 96.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.42% 96.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.32% 90.08%
CHEMBL4208 P20618 Proteasome component C5 81.09% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.90% 89.62%
CHEMBL2996 Q05655 Protein kinase C delta 80.75% 97.79%

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 162974475
LOTUS LTS0258145
wikiData Q104170333