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3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,12-bis(2-methylpropyl)-15-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 a202ace0-c70c-44b6-a2a9-0226783e1a79
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,12-bis(2-methylpropyl)-15-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/C38H58N8O7/c1-20(2)16-28-36(51)42-24(8)33(48)43-30(18-25-19-40-27-13-10-9-12-26(25)27)35(50)39-15-11-14-31(47)41-23(7)34(49)46-32(22(5)6)38(53)45-29(17-21(3)4)37(52)44-28/h9-10,12-13,19-24,28-30,32,40H,11,14-18H2,1-8H3,(H,39,50)(H,41,47)(H,42,51)(H,43,48)(H,44,52)(H,45,53)(H,46,49)
InChI Key XYHTWXJPQOLYED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58N8O7
Molecular Weight 738.90 g/mol
Exact Mass 738.44284622 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.32
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 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,12-bis(2-methylpropyl)-15-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 + 0.9725 97.25%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6316 63.16%
OATP2B1 inhibitior + 0.5654 56.54%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9230 92.30%
P-glycoprotein inhibitior + 0.7789 77.89%
P-glycoprotein substrate + 0.7650 76.50%
CYP3A4 substrate + 0.6509 65.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.7702 77.02%
CYP2C19 inhibition - 0.7685 76.85%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.8202 82.02%
CYP2C8 inhibition - 0.6484 64.84%
CYP inhibitory promiscuity - 0.8520 85.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7990 79.90%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7129 71.29%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8933 89.33%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8047 80.47%
Acute Oral Toxicity (c) III 0.6485 64.85%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.5790 57.90%
Thyroid receptor binding + 0.6100 61.00%
Glucocorticoid receptor binding + 0.6787 67.87%
Aromatase binding + 0.6766 67.66%
PPAR gamma + 0.7623 76.23%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.3806 38.06%

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 99.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.27% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.65% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 98.36% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.84% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.72% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.96% 93.99%
CHEMBL1949 P62937 Cyclophilin A 95.65% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.25% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.80% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 93.36% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.98% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.69% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.96% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.69% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.00% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.75% 96.31%
CHEMBL228 P31645 Serotonin transporter 86.58% 95.51%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.17% 83.10%
CHEMBL3524 P56524 Histone deacetylase 4 84.89% 92.97%
CHEMBL255 P29275 Adenosine A2b receptor 84.61% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.29% 89.00%
CHEMBL2535 P11166 Glucose transporter 82.36% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.36% 99.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.67% 92.62%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.29% 96.69%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.24% 89.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.00% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.59% 95.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.36% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.34% 99.23%

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 162957995
LOTUS LTS0168412
wikiData Q105344493