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Hypeptin

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 923b2c70-a685-4a16-a834-6bffcaec3fc6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(3S,6S,9S,12R,13R)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-6-[(1R)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]-2-hydroxybutanediamide
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)C(C(C)C)O)C(C2=CC=C(C=C2)O)O)NC(=O)C(C(C(=O)N)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)N
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C(C)C)O)[C@H](C2=CC=C(C=C2)O)O)NC(=O)[C@H]([C@H](C(=O)N)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N
InChI InChI=1S/C44H71N13O15/c1-8-19(6)25-43(71)72-33(35(47)63)29(42(70)56-27(31(60)21-11-13-22(58)14-12-21)40(68)55-26(39(67)53-25)30(59)18(4)5)57-41(69)28(32(61)34(46)62)54-37(65)23(10-9-15-50-44(48)49)51-38(66)24(16-17(2)3)52-36(64)20(7)45/h11-14,17-20,23-33,58-61H,8-10,15-16,45H2,1-7H3,(H2,46,62)(H2,47,63)(H,51,66)(H,52,64)(H,53,67)(H,54,65)(H,55,68)(H,56,70)(H,57,69)(H4,48,49,50)/t19-,20-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32+,33+/m0/s1
InChI Key FZKVQDUEWNYBMS-JAWMQALNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H71N13O15
Molecular Weight 1022.10 g/mol
Exact Mass 1021.51925861 g/mol
Topological Polar Surface Area (TPSA) 488.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -6.41
H-Bond Acceptor 17
H-Bond Donor 16
Rotatable Bonds 23

Synonyms

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0V1I6WBK4F
124883-38-1
UNII-0V1I6WBK4F
Q27237279
L-ISOLEUCINE, L-ALANYL-D-LEUCYL-D-ARGINYL-(3R)-3-HYDROXY-L-ASPARAGINYL-(3R)-3-HYDROXY-D-ASPARAGINYL-(.BETA.S)-.BETA.-HYDROXY-L-TYROSYL-(3R)-3-HYDROXY-L-LEUCYL-, (8->5)-LACTONE
L-Isoleucine, N-(N-(N-(N2-(N2-(N2-(N-L-alanyl-D-leucyl)-D-arginyl)-erythro-3-hydroxy-L-asparaginyl)-erythro-3-hydroxy-D-asparaginyl)-erythro-beta-hydroxy-L-tyrosyl)-threo-3-hydroxy-L-leucyl)-, lambda-lactone

2D Structure

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2D Structure of Hypeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6470 64.70%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3874 38.74%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8140 81.40%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9051 90.51%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate + 0.8986 89.86%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition - 0.8084 80.84%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition + 0.7401 74.01%
CYP inhibitory promiscuity - 0.9688 96.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6319 63.19%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6533 65.33%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8248 82.48%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6394 63.94%
Acute Oral Toxicity (c) III 0.5984 59.84%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.7067 70.67%
Thyroid receptor binding + 0.6091 60.91%
Glucocorticoid receptor binding + 0.6327 63.27%
Aromatase binding + 0.6617 66.17%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.7161 71.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.6465 64.65%

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
CHEMBL3837 P07711 Cathepsin L 99.91% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.92% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.36% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL242 Q92731 Estrogen receptor beta 97.54% 98.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.36% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.89% 99.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.81% 83.10%
CHEMBL236 P41143 Delta opioid receptor 95.76% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 94.78% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.98% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.99% 93.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.76% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.65% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.62% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 91.12% 98.59%
CHEMBL259 P32245 Melanocortin receptor 4 89.87% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.63% 100.00%
CHEMBL268 P43235 Cathepsin K 89.44% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.05% 100.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.89% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 86.46% 96.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.87% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.13% 95.58%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.92% 89.50%
CHEMBL3776 Q14790 Caspase-8 84.85% 97.06%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.27% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.24% 85.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.19% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.16% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.84% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.91% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.91% 90.93%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.59% 82.50%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.47% 91.23%
CHEMBL2535 P11166 Glucose transporter 80.45% 98.75%

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 121225236
LOTUS LTS0225642
wikiData Q27237279