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12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

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 e9fc633e-c827-47a6-a928-109b2e43eabc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)
InChI Key JLLVQPKAQVOYFS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54N8O7
Molecular Weight 758.90 g/mol
Exact Mass 758.41154609 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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BJA95606
AKOS040738764
(3R,6R,9R,12S,15R,18R)-12-Benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane- 2,5,8,11,14,17,20-heptone

2D Structure

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2D Structure of 12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9669 96.69%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7201 72.01%
OATP2B1 inhibitior + 0.5699 56.99%
OATP1B1 inhibitior + 0.8882 88.82%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.8149 81.49%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7951 79.51%
P-glycoprotein substrate + 0.7413 74.13%
CYP3A4 substrate + 0.6535 65.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.7246 72.46%
CYP2C9 inhibition - 0.6004 60.04%
CYP2C19 inhibition - 0.6780 67.80%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.8134 81.34%
CYP2C8 inhibition - 0.6706 67.06%
CYP inhibitory promiscuity - 0.6457 64.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8147 81.47%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8629 86.29%
Acute Oral Toxicity (c) III 0.6544 65.44%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.5650 56.50%
Thyroid receptor binding + 0.6240 62.40%
Glucocorticoid receptor binding + 0.6897 68.97%
Aromatase binding + 0.5896 58.96%
PPAR gamma + 0.7835 78.35%
Honey bee toxicity - 0.8200 82.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4103 41.03%

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
CHEMBL2581 P07339 Cathepsin D 99.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.36% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.41% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.33% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.17% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.19% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.85% 94.75%
CHEMBL1949 P62937 Cyclophilin A 93.69% 98.57%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.33% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 90.85% 95.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 90.65% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.70% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.57% 91.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.74% 92.67%
CHEMBL2996 Q05655 Protein kinase C delta 87.23% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.91% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 85.52% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 85.47% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.05% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.92% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.84% 97.25%
CHEMBL4644 P41968 Melanocortin receptor 3 82.06% 99.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.78% 95.89%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.21% 99.09%
CHEMBL4608 P33032 Melanocortin receptor 5 81.12% 97.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.84% 96.25%
CHEMBL2535 P11166 Glucose transporter 80.60% 98.75%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.54% 88.10%

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.
There are no matching plants.

Cross-Links

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PubChem 45782867
LOTUS LTS0173507
wikiData Q104169655