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Saquayamycin K

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 7b6e101d-660f-4af4-aaff-32a71b38da03
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)OC7CCC(C(O7)C)OC8C=CC(=O)C(O8)C)O)O)O)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C=CC(=O)[C@@H](O8)C)O)O)O)C)O
InChI InChI=1S/C43H52O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-8,11,14-15,19-22,27-30,32-34,40,45-46,48,51-52H,9-10,12-13,16-18H2,1-5H3/t19-,20-,21-,22+,27-,28+,29-,30+,32-,33-,34-,40+,41-,42-,43-/m0/s1
InChI Key IRUOUSKOEMSLSZ-HPBRJGKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H52O16
Molecular Weight 824.90 g/mol
Exact Mass 824.32553557 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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CHEMBL2071398

2D Structure

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2D Structure of Saquayamycin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9659 96.59%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7268 72.68%
OATP1B1 inhibitior + 0.8225 82.25%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9340 93.40%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.7870 78.70%
CYP3A4 substrate + 0.7448 74.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.8078 80.78%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7137 71.37%
CYP2C8 inhibition + 0.7368 73.68%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5946 59.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5196 51.96%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8650 86.50%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.5503 55.03%
Glucocorticoid receptor binding + 0.7640 76.40%
Aromatase binding + 0.7058 70.58%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.7163 71.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9924 99.24%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.79% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.61% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.94% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.81% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.46% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.40% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.52% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.51% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.36% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.27% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.67% 96.67%
CHEMBL2996 Q05655 Protein kinase C delta 89.67% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.98% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.47% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.84% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.97% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.72% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.70% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.23% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.70% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 81.72% 97.05%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.61% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.20% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.84% 95.64%
CHEMBL1937 Q92769 Histone deacetylase 2 80.11% 94.75%

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 60201711
LOTUS LTS0147869
wikiData Q77368772