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mithramycin SK

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 7ebf12fc-5c43-4c6e-b908-67633d6d4b20
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74O23/c1-18-29(70-34-14-30(43(57)21(4)66-34)71-33-13-28(53)42(56)20(3)65-33)12-26-10-25-11-27(48(64-9)41(55)19(2)52)49(47(61)39(25)46(60)38(26)40(18)54)74-36-16-31(44(58)23(6)68-36)72-35-15-32(45(59)22(5)67-35)73-37-17-51(8,63)50(62)24(7)69-37/h10,12,20-24,27-28,30-37,41-45,48-50,53-60,62-63H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,48+,49+,50-,51+/m1/s1
InChI Key QASFUGDQTBFZKK-OXVVKBLASA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O23
Molecular Weight 1055.10 g/mol
Exact Mass 1054.46208860 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 23
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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SCHEMBL2300423

2D Structure

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2D Structure of mithramycin SK

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6524 65.24%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4479 44.79%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9612 96.12%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7994 79.94%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8677 86.77%
CYP3A4 inhibition - 0.8839 88.39%
CYP2C9 inhibition - 0.9692 96.92%
CYP2C19 inhibition - 0.9555 95.55%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.6673 66.73%
CYP2C8 inhibition + 0.6643 66.43%
CYP inhibitory promiscuity - 0.9814 98.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5670 56.70%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7602 76.02%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.7175 71.75%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8335 83.35%
Acute Oral Toxicity (c) III 0.3672 36.72%
Estrogen receptor binding + 0.8708 87.08%
Androgen receptor binding + 0.8122 81.22%
Thyroid receptor binding + 0.7682 76.82%
Glucocorticoid receptor binding + 0.8630 86.30%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.8518 85.18%
Honey bee toxicity - 0.6828 68.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9495 94.95%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.52% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.78% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.22% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.71% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.24% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.88% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.99% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 87.67% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.64% 96.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.48% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.40% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.15% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.29% 96.39%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.20% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.99% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.66% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.20% 89.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.02% 85.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.82% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.11% 93.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.50% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.32% 99.15%

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 10011356
LOTUS LTS0200147
wikiData Q105217572