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(3R,6R,9R,12S,15R,18R)-12-[(2R)-butan-2-yl]-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 fb9e4936-14d7-40dc-9dad-3e974cd90746
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3R,6R,9R,12S,15R,18R)-12-[(2R)-butan-2-yl]-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/C37H56N8O7/c1-9-21(6)31-37(52)44-29(19(2)3)35(50)41-23(8)32(47)42-27(17-24-18-39-26-14-11-10-13-25(24)26)34(49)38-16-12-15-28(46)40-22(7)33(48)43-30(20(4)5)36(51)45-31/h10-11,13-14,18-23,27,29-31,39H,9,12,15-17H2,1-8H3,(H,38,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,52)(H,45,51)/t21-,22-,23-,27-,29-,30-,31+/m1/s1
InChI Key DLGQVTFCVCCOEO-TZEXHMFTSA-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 3.10
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9R,12S,15R,18R)-12-[(2R)-butan-2-yl]-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 + 0.9838 98.38%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6168 61.68%
OATP2B1 inhibitior + 0.5695 56.95%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9140 91.40%
P-glycoprotein inhibitior + 0.7743 77.43%
P-glycoprotein substrate + 0.7220 72.20%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.8780 87.80%
CYP2C9 inhibition - 0.7622 76.22%
CYP2C19 inhibition - 0.7626 76.26%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.7879 78.79%
CYP2C8 inhibition - 0.6415 64.15%
CYP inhibitory promiscuity - 0.8551 85.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.8006 80.06%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7409 74.09%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8073 80.73%
Acute Oral Toxicity (c) III 0.6382 63.82%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.5348 53.48%
Thyroid receptor binding + 0.6081 60.81%
Glucocorticoid receptor binding + 0.6697 66.97%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7648 76.48%
Honey bee toxicity - 0.8037 80.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7106 71.06%

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 99.17% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 97.91% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.42% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.32% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.26% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.49% 97.09%
CHEMBL1949 P62937 Cyclophilin A 95.32% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.23% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 94.20% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.33% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 91.74% 98.59%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.56% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.34% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.05% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.67% 96.31%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.33% 92.67%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.68% 99.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.56% 92.62%
CHEMBL4616 Q92847 Ghrelin receptor 85.32% 92.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.08% 91.71%
CHEMBL2535 P11166 Glucose transporter 84.41% 98.75%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.38% 96.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.09% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 80.59% 83.82%

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 163103854
LOTUS LTS0153311
wikiData Q104984263