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Kitacinnamycin H

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 a2da3f4b-6747-43a6-810b-b59ae4fb6f51
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (E)-N-[(3S,6S,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-prop-1-enyl]phenyl]prop-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H80N10O12/c1-12-19-37-22-17-18-23-38(37)24-25-43(68)62-49-35(10)78-56(77)40(26-31(3)4)61-53(74)47(33(7)8)63-45(70)30-58-44(69)29-59-52(73)46(32(5)6)64-51(72)41(27-36-20-15-14-16-21-36)66(11)55(76)48(34(9)13-2)65-50(71)39(28-42(57)67)60-54(49)75/h12,14-25,31-35,39-41,46-49H,13,26-30H2,1-11H3,(H2,57,67)(H,58,69)(H,59,73)(H,60,75)(H,61,74)(H,62,68)(H,63,70)(H,64,72)(H,65,71)/b19-12+,25-24+/t34-,35-,39-,40+,41+,46-,47+,48+,49-/m1/s1
InChI Key WJERMUZPRMHNHU-RLRVVSOISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H80N10O12
Molecular Weight 1085.30 g/mol
Exact Mass 1084.59571803 g/mol
Topological Polar Surface Area (TPSA) 323.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kitacinnamycin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6948 69.48%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.6114 61.14%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8048 80.48%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9134 91.34%
P-glycoprotein inhibitior + 0.7549 75.49%
P-glycoprotein substrate + 0.8895 88.95%
CYP3A4 substrate + 0.7215 72.15%
CYP2C9 substrate - 0.8295 82.95%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition + 0.6218 62.18%
CYP2C9 inhibition - 0.8831 88.31%
CYP2C19 inhibition - 0.7907 79.07%
CYP2D6 inhibition - 0.9048 90.48%
CYP1A2 inhibition - 0.8884 88.84%
CYP2C8 inhibition + 0.7583 75.83%
CYP inhibitory promiscuity - 0.9551 95.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5761 57.61%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8695 86.95%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7820 78.20%
Acute Oral Toxicity (c) III 0.6343 63.43%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6093 60.93%
Glucocorticoid receptor binding + 0.6758 67.58%
Aromatase binding + 0.6591 65.91%
PPAR gamma + 0.8107 81.07%
Honey bee toxicity - 0.6905 69.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9488 94.88%

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 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.04% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.44% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.81% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.08% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.40% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.57% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.20% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.27% 96.47%
CHEMBL4071 P08311 Cathepsin G 88.05% 94.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.98% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.59% 98.59%
CHEMBL1949 P62937 Cyclophilin A 86.00% 98.57%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.91% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.87% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.85% 90.00%
CHEMBL3384 Q16512 Protein kinase N1 82.93% 80.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.36% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.86% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.63% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.48% 89.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.44% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.36% 96.31%

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 146682817
LOTUS LTS0183935
wikiData Q105306718