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Saquayamycin E

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 6a542e5a-2a6c-4cce-ab79-33e38f309415
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H50O16/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/h6-7,9,12,14-15,19-22,28-30,32-34,40,46,48,51-52H,8,10-11,13,16-18H2,1-5H3
InChI Key VWFXKMIXHGVTNY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H50O16
Molecular Weight 822.80 g/mol
Exact Mass 822.30988550 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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4a,8,12b-Trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

2D Structure

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2D Structure of Saquayamycin E

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 - 0.8586 85.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7241 72.41%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9773 97.73%
P-glycoprotein inhibitior + 0.7630 76.30%
P-glycoprotein substrate + 0.7940 79.40%
CYP3A4 substrate + 0.7490 74.90%
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 + 0.7323 73.23%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7259 72.59%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5354 53.54%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5345 53.45%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8502 85.02%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.5523 55.23%
Glucocorticoid receptor binding + 0.7871 78.71%
Aromatase binding + 0.6848 68.48%
PPAR gamma + 0.7716 77.16%
Honey bee toxicity - 0.6958 69.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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 99.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.03% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 95.89% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.77% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.69% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.41% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.87% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.42% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.07% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.98% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 92.85% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.83% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.34% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.41% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.63% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.29% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 87.44% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.42% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.84% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.54% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.80% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.42% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.35% 97.14%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.22% 91.23%
CHEMBL259 P32245 Melanocortin receptor 4 82.88% 95.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.79% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.53% 96.00%
CHEMBL2056 P21728 Dopamine D1 receptor 81.85% 91.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.29% 95.64%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.61% 95.71%

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 10771736
LOTUS LTS0159309
wikiData Q77369335