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(3R,6R,9S,12R,15R)-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-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 f958f44d-69b1-442e-a15a-f4fdb9e8a4b7
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3R,6R,9S,12R,15R)-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H56N8O7/c1-19(2)15-26-34(49)43-31(21(5)6)36(51)45-32(22(7)8)37(52)44-30(20(3)4)35(50)42-27(16-23-17-39-25-12-10-9-11-24(23)25)33(48)38-14-13-28(46)40-18-29(47)41-26/h9-12,17,19-22,26-27,30-32,39H,13-16,18H2,1-8H3,(H,38,48)(H,40,46)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t26-,27-,30-,31-,32+/m1/s1
InChI Key RRNVLHPABYDFDH-WFNWFSMGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56N8O7
Molecular Weight 724.90 g/mol
Exact Mass 724.42719616 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9S,12R,15R)-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-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 + 0.9474 94.74%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6063 60.63%
OATP2B1 inhibitior + 0.5675 56.75%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9633 96.33%
P-glycoprotein inhibitior + 0.7778 77.78%
P-glycoprotein substrate + 0.7615 76.15%
CYP3A4 substrate + 0.6461 64.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.9454 94.54%
CYP2C9 inhibition - 0.7727 77.27%
CYP2C19 inhibition - 0.7813 78.13%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.8286 82.86%
CYP2C8 inhibition - 0.7060 70.60%
CYP inhibitory promiscuity - 0.7565 75.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6851 68.51%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7502 75.02%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5700 57.00%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6505 65.05%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding + 0.7539 75.39%
Androgen receptor binding + 0.5719 57.19%
Thyroid receptor binding + 0.6109 61.09%
Glucocorticoid receptor binding + 0.6419 64.19%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.7690 76.90%
Honey bee toxicity - 0.7756 77.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.6976 69.76%

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 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.06% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.94% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 97.84% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.29% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.47% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.31% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.00% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.66% 92.62%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.53% 83.10%
CHEMBL228 P31645 Serotonin transporter 92.10% 95.51%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.44% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 90.91% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.39% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.78% 97.25%
CHEMBL1949 P62937 Cyclophilin A 89.72% 98.57%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.27% 96.39%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 88.95% 99.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.63% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.04% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.91% 85.14%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.15% 81.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.55% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 82.94% 91.49%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.72% 95.56%
CHEMBL2535 P11166 Glucose transporter 81.02% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.75% 95.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.51% 95.83%

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 146682315
LOTUS LTS0028597
wikiData Q105244252