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Katanosin

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 5bc5bf9d-7320-46fb-9d96-59c51bf56b1a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)
InChI Key KQMKBWMQSNKASI-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C58H97N15O17
Molecular Weight 1276.50 g/mol
Exact Mass 1275.71868669 g/mol
Topological Polar Surface Area (TPSA) 532.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -5.43
H-Bond Acceptor 19
H-Bond Donor 18
Rotatable Bonds 23

Synonyms

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SCHEMBL29711780
GTPL10970
TEA37447
Q910540

2D Structure

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2D Structure of Katanosin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6339 63.39%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4176 41.76%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8246 82.46%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.9428 94.28%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8872 88.72%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.9155 91.55%
CYP2C9 inhibition - 0.8745 87.45%
CYP2C19 inhibition - 0.8394 83.94%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.8668 86.68%
CYP2C8 inhibition + 0.7653 76.53%
CYP inhibitory promiscuity - 0.9850 98.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6927 69.27%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7395 73.95%
Acute Oral Toxicity (c) III 0.6121 61.21%
Estrogen receptor binding + 0.7196 71.96%
Androgen receptor binding + 0.6963 69.63%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.7990 79.90%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.7457 74.57%

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 99.61% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.51% 93.56%
CHEMBL1801 P00747 Plasminogen 96.29% 92.44%
CHEMBL221 P23219 Cyclooxygenase-1 95.14% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.08% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.68% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.48% 93.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.06% 97.64%
CHEMBL4071 P08311 Cathepsin G 91.42% 94.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.37% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.37% 100.00%
CHEMBL236 P41143 Delta opioid receptor 90.81% 99.35%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.79% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.35% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.77% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.55% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.12% 90.93%
CHEMBL226 P30542 Adenosine A1 receptor 85.63% 95.93%
CHEMBL2535 P11166 Glucose transporter 84.57% 98.75%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.40% 91.81%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.32% 96.61%
CHEMBL2443 P49862 Kallikrein 7 82.32% 94.00%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.89% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.09% 98.33%

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 197270
LOTUS LTS0025975
wikiData Q910540