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Odilorhabdin NOSO-95179

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 f7dc4e4b-4642-44c0-a875-b5b1b6e98f76
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H76N18O11/c1-24(55-40(69)34(32(62)20-47)60-36(65)26(48)9-2-4-14-44)35(64)53-22-33(63)56-28(11-6-16-46)41(70)61-18-8-13-31(61)39(68)59-30(19-25-21-51-23-54-25)38(67)57-27(10-3-5-15-45)37(66)58-29(42(71)72)12-7-17-52-43(49)50/h12,21,23-24,26-28,30-32,34,62H,2-11,13-20,22,44-48H2,1H3,(H,51,54)(H,53,64)(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,68)(H,60,65)(H,71,72)(H4,49,50,52)/b29-12-/t24-,26-,27-,28+,30-,31-,32-,34-/m0/s1
InChI Key VQUGHNAKLLLLKI-YKEDTOGJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H76N18O11
Molecular Weight 1021.20 g/mol
Exact Mass 1020.59409531 g/mol
Topological Polar Surface Area (TPSA) 505.00 Ų
XlogP -9.50
Atomic LogP (AlogP) -7.10
H-Bond Acceptor 17
H-Bond Donor 17
Rotatable Bonds 34

Synonyms

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(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
(Z)-2-(((2S)-6-amino-2-(((2S)-2-(((2S)-1-((2R)-5-amino-2-((2-(((2S)-2-(((2S,3S)-4-amino-2-(((2S)-2,6-diaminohexanoyl)amino)-3-hydroxybutanoyl)amino)propanoyl)amino)acetyl)amino)pentanoyl)pyrrolidine-2-carbonyl)amino)-3-(1H-imidazol-5-yl)propanoyl)amino)hexanoyl)amino)-5-(diaminomethylideneamino)pent-2-enoic acid
RefChem:167931
(2Z)-2-(((2S)-6-amino-2-(((2S)-2-((((2S)-1-((2R)-5-amino-2-((2-(((2S)-2-(((2S,3S)-4-amino-2-(((2S)-2,6-diamino-1-hydroxyhexylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxypropylidene)amino)-1-hydroxyethylidene)amino)pentanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino)-1-hydroxyhexylidene)amino)-5-carbamimidamidopent-2-enoate
(2Z)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2R)-5-amino-2-[(2-{[(2S)-2-{[(2S,3S)-4-amino-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]pentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamidopent-2-enoate
CHEMBL4174689
SCHEMBL17642044
CHEBI:218854
BDBM611551
US10626144, Compound 24.66

2D Structure

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2D Structure of Odilorhabdin NOSO-95179

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5733 57.33%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7091 70.91%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9754 97.54%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.8538 85.38%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.8924 89.24%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.8100 81.00%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition - 0.7934 79.34%
CYP2C8 inhibition + 0.7600 76.00%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5447 54.47%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4257 42.57%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8414 84.14%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8564 85.64%
Acute Oral Toxicity (c) III 0.5968 59.68%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.6505 65.05%
Thyroid receptor binding + 0.5607 56.07%
Glucocorticoid receptor binding - 0.4705 47.05%
Aromatase binding + 0.6918 69.18%
PPAR gamma + 0.6557 65.57%
Honey bee toxicity - 0.7287 72.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5428 54.28%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.89% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.63% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 98.96% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.88% 93.10%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.36% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.98% 97.09%
CHEMBL236 P41143 Delta opioid receptor 96.67% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.17% 97.64%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 95.97% 96.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.73% 88.42%
CHEMBL3837 P07711 Cathepsin L 95.68% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 95.43% 98.10%
CHEMBL1255126 O15151 Protein Mdm4 95.20% 90.20%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.00% 98.24%
CHEMBL1873 P00750 Tissue-type plasminogen activator 94.54% 93.33%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.43% 98.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.01% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.59% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.44% 100.00%
CHEMBL249 P25103 Neurokinin 1 receptor 93.39% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.33% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.26% 82.69%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.14% 96.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 93.01% 94.55%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.43% 90.71%
CHEMBL4123 P30989 Neurotensin receptor 1 92.36% 96.67%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 92.22% 95.52%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.10% 97.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.98% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.39% 96.90%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 91.30% 96.28%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.15% 93.03%
CHEMBL4581 P52732 Kinesin-like protein 1 90.32% 93.18%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.06% 91.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.86% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.10% 99.17%
CHEMBL233 P35372 Mu opioid receptor 88.76% 97.93%
CHEMBL2535 P11166 Glucose transporter 88.64% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.52% 88.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.12% 82.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.49% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.43% 98.05%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.61% 90.24%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.19% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.71% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.42% 92.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.39% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.04% 94.66%
CHEMBL3176 O43603 Galanin receptor 2 82.43% 98.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.36% 82.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.30% 96.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.16% 95.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.15% 97.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.95% 94.78%
CHEMBL221 P23219 Cyclooxygenase-1 81.90% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.86% 94.00%
CHEMBL204 P00734 Thrombin 81.67% 96.01%
CHEMBL2885 P07451 Carbonic anhydrase III 81.58% 87.45%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.96% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.71% 91.19%
CHEMBL5028 O14672 ADAM10 80.06% 97.50%

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 121246409
LOTUS LTS0273498
wikiData Q105291505