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2-[(3S,6S,12S)-12-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-[(E)-pent-2-enyl]-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic 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 a6bcf59c-95b8-4724-97be-cfe5a6676c82
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[(3S,6S,12S)-12-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-[(E)-pent-2-enyl]-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic acid
SMILES (Canonical) CCC=CCC1C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N1)C)CC(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC)C
SMILES (Isomeric) CC/C=C/CC1C(C(=O)N[C@H](C(=O)N(C(C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC)C
InChI InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)/b9-7+/t20?,21-,23?,24-,25-,26?/m0/s1
InChI Key OPFHYLNKVKPGNV-HUUBDTTPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H51N9O8
Molecular Weight 713.80 g/mol
Exact Mass 713.38605962 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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2-[(3S,6S,12S)-12-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-[(E)-pent-2-enyl]-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic acid
2-((3S,6S,12S)-12-(3-((amino-(methylcarbamoylamino)methylidene)amino)propyl)-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-((E)-pent-2-enyl)-1,4,7,10,13-pentazacyclohexadec-6-yl)acetic acid
RefChem:116449
2-((3S,6S,9S,12S)-12-(3-(((E)-amino(3-methylureido)methylene)amino)propyl)-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-((E)-pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl)acetic acid
CHEBI:205399

2D Structure

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2D Structure of 2-[(3S,6S,12S)-12-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-[(E)-pent-2-enyl]-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4775 47.75%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6057 60.57%
OATP2B1 inhibitior + 0.5630 56.30%
OATP1B1 inhibitior + 0.8106 81.06%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8230 82.30%
P-glycoprotein inhibitior + 0.7866 78.66%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.9509 95.09%
CYP2C9 inhibition - 0.8460 84.60%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8247 82.47%
CYP2C8 inhibition + 0.7313 73.13%
CYP inhibitory promiscuity - 0.9919 99.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6359 63.59%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8838 88.38%
Acute Oral Toxicity (c) III 0.5028 50.28%
Estrogen receptor binding + 0.8049 80.49%
Androgen receptor binding + 0.6541 65.41%
Thyroid receptor binding + 0.6114 61.14%
Glucocorticoid receptor binding + 0.6773 67.73%
Aromatase binding + 0.5912 59.12%
PPAR gamma + 0.7594 75.94%
Honey bee toxicity - 0.8177 81.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7529 75.29%

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 99.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.48% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.88% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 92.07% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.14% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.47% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.76% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.46% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.62% 97.25%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 85.43% 96.80%
CHEMBL4208 P20618 Proteasome component C5 83.02% 90.00%
CHEMBL5028 O14672 ADAM10 82.47% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.44% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.23% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.26% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.20% 96.00%

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 139585515
LOTUS LTS0042268
wikiData Q77424247