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Citropeptin

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 7089ada7-fc75-4389-a1f1-36385edd778c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[6-[(2E,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-4-methyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82N8O15/c1-14-28(6)39(60)30(8)24-31(9)41-29(7)19-20-50(69,73-41)49(11,68)48(67)54-38-40(27(4)5)72-47(66)37(32(10)59)53-42(61)33-17-15-21-51-56(33)44(63)35(23-26(2)3)55(12)43(62)36(25-71-13)58(70)45(64)34-18-16-22-52-57(34)46(38)65/h14,24,26-27,29-30,32-38,40-41,51-52,59,68-70H,15-23,25H2,1-13H3,(H,53,61)(H,54,67)/b28-14+,31-24+
InChI Key HHBCEPSFYPJHIF-AIRRWTJMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82N8O15
Molecular Weight 1035.20 g/mol
Exact Mass 1034.58996394 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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128554-13-2
2-[6-[(2E,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-4-methyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide

2D Structure

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2D Structure of Citropeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6253 62.53%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4046 40.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9300 93.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8922 89.22%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8594 85.94%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition - 0.8630 86.30%
CYP2C9 inhibition - 0.7513 75.13%
CYP2C19 inhibition - 0.7555 75.55%
CYP2D6 inhibition - 0.8865 88.65%
CYP1A2 inhibition - 0.7924 79.24%
CYP2C8 inhibition + 0.7856 78.56%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.4524 45.24%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7496 74.96%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6431 64.31%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4497 44.97%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6428 64.28%
Glucocorticoid receptor binding + 0.7240 72.40%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.8044 80.44%
Honey bee toxicity - 0.6644 66.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7132 71.32%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.41% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.53% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.52% 85.14%
CHEMBL3837 P07711 Cathepsin L 98.38% 96.61%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.72% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.35% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.29% 90.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.49% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.29% 89.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 94.09% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.52% 89.50%
CHEMBL3524 P56524 Histone deacetylase 4 92.55% 92.97%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.27% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.99% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.48% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 91.06% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.75% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.59% 91.07%
CHEMBL255 P29275 Adenosine A2b receptor 89.79% 98.59%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.32% 92.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.32% 93.00%
CHEMBL4072 P07858 Cathepsin B 89.10% 93.67%
CHEMBL4073 P09237 Matrix metalloproteinase 7 88.82% 97.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.59% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 88.35% 80.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.88% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.43% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.42% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 87.20% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.36% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.98% 96.90%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.38% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.35% 95.50%
CHEMBL325 Q13547 Histone deacetylase 1 84.94% 95.92%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 84.72% 81.58%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.64% 82.38%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 84.22% 93.85%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.04% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.91% 96.77%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.86% 89.34%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.81% 89.67%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.75% 97.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.69% 93.04%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.25% 92.95%
CHEMBL5028 O14672 ADAM10 83.21% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.94% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.90% 99.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.48% 88.56%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.17% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.01% 97.79%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.84% 82.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.09% 98.75%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.03% 92.12%

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.
Hypericum prolificum

Cross-Links

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PubChem 6444166
LOTUS LTS0116543
wikiData Q105205324