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(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

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 1a632902-f3b3-45bf-bb5d-0e7914296649
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H68N8O13/c1-10-36-48(66)55-37(21-20-27(2)24-28(3)41(72-9)25-33-16-12-11-13-17-33)29(4)44(62)56-38(50(68)69)22-23-42(61)59(8)32(7)47(65)53-31(6)46(64)57-39(26-40(60)34-18-14-15-19-35(34)52)49(67)58-43(51(70)71)30(5)45(63)54-36/h11-21,24,28-31,36-39,41,43H,7,10,22-23,25-26,52H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,66)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-20+,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,41-,43+/m0/s1
InChI Key RLKQRHBFVMIWTE-BWYSDFBGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H68N8O13
Molecular Weight 1001.10 g/mol
Exact Mass 1000.49058425 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-Aminophenyl)-2-oxoethyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5845 58.45%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5633 56.33%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9390 93.90%
BSEP inhibitior + 0.9302 93.02%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.8459 84.59%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition + 0.7586 75.86%
CYP2C9 inhibition - 0.7371 73.71%
CYP2C19 inhibition - 0.7152 71.52%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition - 0.7617 76.17%
CYP2C8 inhibition + 0.7715 77.15%
CYP inhibitory promiscuity - 0.6780 67.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6962 69.62%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8105 81.05%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.6187 61.87%
Glucocorticoid receptor binding + 0.6465 64.65%
Aromatase binding + 0.6090 60.90%
PPAR gamma + 0.7765 77.65%
Honey bee toxicity - 0.6546 65.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9566 95.66%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.47% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.89% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.16% 91.71%
CHEMBL221 P23219 Cyclooxygenase-1 94.59% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.47% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.18% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.90% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.29% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.31% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.40% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.07% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.96% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.75% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.52% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 80.20% 95.93%

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 163185014
LOTUS LTS0275696
wikiData Q104246609