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Kyanomycin

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 e6edc76b-462f-4ef3-8ab9-ef8bb54ec676
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl 2-ethyl-5,7,12-trihydroxy-4-[2-[hydroxy-[2-(2-hydroxyoctadecanoyloxy)-3-nonadecanoyloxypropoxy]phosphoryl]oxyethylamino]-6,11-dioxotetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H98NO16P/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40-52(68)78-44-47(81-63(73)51(67)38-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2)45-80-82(75,76)79-42-41-65-49-43-46(7-3)53(64(74)77-4)56-55(49)61(71)58-57(62(56)72)59(69)48-37-36-39-50(66)54(48)60(58)70/h36-37,39,43,47,51,65-67,71-72H,5-35,38,40-42,44-45H2,1-4H3,(H,75,76)
InChI Key VFMUTABVXMDTSG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H98NO16P
Molecular Weight 1168.40 g/mol
Exact Mass 1167.66232304 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 20.00
Atomic LogP (AlogP) 14.97
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kyanomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8244 82.44%
Caco-2 - 0.8531 85.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4742 47.42%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9605 96.05%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.8458 84.58%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8104 81.04%
CYP3A4 inhibition + 0.5190 51.90%
CYP2C9 inhibition - 0.7915 79.15%
CYP2C19 inhibition - 0.7020 70.20%
CYP2D6 inhibition - 0.8520 85.20%
CYP1A2 inhibition - 0.7158 71.58%
CYP2C8 inhibition + 0.8168 81.68%
CYP inhibitory promiscuity - 0.7689 76.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6300 63.00%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3755 37.55%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5300 53.00%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6144 61.44%
Acute Oral Toxicity (c) III 0.5945 59.45%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.6755 67.55%
Aromatase binding + 0.6168 61.68%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6889 68.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6224 62.24%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.99% 95.17%
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL240 Q12809 HERG 99.83% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.99% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.66% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 96.28% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.68% 97.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.26% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.93% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.27% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL1907 P15144 Aminopeptidase N 90.88% 93.31%
CHEMBL1951 P21397 Monoamine oxidase A 90.09% 91.49%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.06% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 88.60% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.10% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.04% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.92% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.91% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL3836 P53667 LIM domain kinase 1 86.14% 90.05%
CHEMBL340 P08684 Cytochrome P450 3A4 85.63% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.81% 82.69%
CHEMBL3180 O00748 Carboxylesterase 2 83.84% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.37% 91.71%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.49% 94.01%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.40% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.18% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.35% 83.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.58% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.20% 96.95%

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 139583956
LOTUS LTS0007185
wikiData Q75069757