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Ogipeptin D

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 4b75cab7-45bb-4d50-9d0d-17dabe2052fd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (Z)-N-[(3S,6S,9S,12S,15S,21S,22R)-15-(2-aminoethyl)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]tetradec-7-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H84N14O11/c1-5-7-8-9-10-11-12-13-14-15-16-19-35(64)58-38-34(63)26-53-43(69)36(32(61)24-48)60-45(71)37(33(62)25-49)59-41(67)29(18-17-22-52-46(50)51)55-42(68)31(23-27(3)4)57-40(66)30(20-21-47)56-39(65)28(6-2)54-44(38)70/h6,11-12,27,29-34,36-38,61-63H,5,7-10,13-26,47-49H2,1-4H3,(H,53,69)(H,54,70)(H,55,68)(H,56,65)(H,57,66)(H,58,64)(H,59,67)(H,60,71)(H4,50,51,52)/b12-11-,28-6?/t29-,30-,31-,32-,33+,34+,36-,37-,38-/m0/s1
InChI Key QYCXAYVXFCTOCG-LHFACJKSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H84N14O11
Molecular Weight 1009.20 g/mol
Exact Mass 1008.64439955 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -4.03
H-Bond Acceptor 15
H-Bond Donor 16
Rotatable Bonds 24

Synonyms

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(Z)-N-[(3S,6S,9S,12S,15S,21S,22R)-15-(2-aminoethyl)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]tetradec-7-enamide
(7Z)-N-((3S,6S,9S,12S,15S,21S,22R)-6-((1R)-2-Amino-1-hydroxyethyl)-3-((1S)-2-amino-1-hydroxyethyl)-15-(2-aminoethyl)-9-(3-carbamimidamidopropyl)-18-ethylidene-2,5,8,11,14,17,20,22-octahydroxy-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl)tetradec-7-enimidate
(7Z)-N-[(3S,6S,9S,12S,15S,21S,22R)-6-[(1R)-2-Amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-(3-carbamimidamidopropyl)-18-ethylidene-2,5,8,11,14,17,20,22-octahydroxy-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]tetradec-7-enimidate
(Z)-N-((3S,6S,9S,12S,15S,21S,22R)-15-(2-aminoethyl)-6-((1R)-2-amino-1-hydroxyethyl)-3-((1S)-2-amino-1-hydroxyethyl)-9-(3-(diaminomethylideneamino)propyl)-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl)tetradec-7-enamide
RefChem:167981
CHEBI:225698

2D Structure

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2D Structure of Ogipeptin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8098 80.98%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6811 68.11%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8607 86.07%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8365 83.65%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.8369 83.69%
CYP2C19 inhibition - 0.8136 81.36%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.8568 85.68%
CYP2C8 inhibition + 0.7018 70.18%
CYP inhibitory promiscuity - 0.9873 98.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5712 57.12%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3905 39.05%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.7075 70.75%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7796 77.96%
Acute Oral Toxicity (c) III 0.6349 63.49%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.6296 62.96%
Thyroid receptor binding - 0.5350 53.50%
Glucocorticoid receptor binding - 0.4634 46.34%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.7337 73.37%
Honey bee toxicity - 0.7704 77.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6524 65.24%
Fish aquatic toxicity + 0.6551 65.51%

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 99.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 99.32% 98.03%
CHEMBL4040 P28482 MAP kinase ERK2 99.08% 83.82%
CHEMBL230 P35354 Cyclooxygenase-2 98.86% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.34% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.85% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.71% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.14% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.70% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 95.65% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.19% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 93.08% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.95% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.87% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 92.67% 96.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.10% 96.61%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 91.26% 92.32%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.63% 91.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.54% 94.66%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.33% 95.58%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.32% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.11% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.53% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.08% 97.25%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 88.65% 95.20%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.30% 91.38%
CHEMBL1937 Q92769 Histone deacetylase 2 88.26% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.13% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.93% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.44% 89.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.38% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.33% 92.86%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.31% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.44% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.43% 85.14%
CHEMBL4581 P52732 Kinesin-like protein 1 83.33% 93.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.08% 82.69%
CHEMBL255 P29275 Adenosine A2b receptor 82.60% 98.59%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.51% 98.75%
CHEMBL222 P23975 Norepinephrine transporter 82.30% 96.06%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.18% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.12% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.11% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.08% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.05% 97.64%

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 139589393
LOTUS LTS0024032
wikiData Q105230056