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Saquayamycins F

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 2507fc95-a75d-45bd-92d4-11e8a7561c48
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-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)
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/h6-8,11,14-15,19-22,28-30,32-34,40,46,48,51-52H,9-10,12-13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33-,34-,40+,41-,42-,43-/m0/s1
InChI Key IPDYHZBTJPZFHQ-USAPNZCCSA-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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CHEMBL2071403

2D Structure

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2D Structure of Saquayamycins F

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 - 0.8579 85.79%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8195 81.95%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9677 96.77%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate + 0.7911 79.11%
CYP3A4 substrate + 0.7475 74.75%
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 + 0.7353 73.53%
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 - 0.9094 90.94%
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 + 0.7386 73.86%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5590 55.90%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8566 85.66%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.5766 57.66%
Glucocorticoid receptor binding + 0.7825 78.25%
Aromatase binding + 0.6948 69.48%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.7029 70.29%
Biodegradation - 0.7250 72.50%
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 99.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.14% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.39% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 95.10% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.53% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.97% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.42% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.23% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.23% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.21% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.54% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.36% 97.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.41% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.93% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.93% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 87.67% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.56% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.25% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 86.09% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.89% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.50% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.91% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.33% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.86% 90.71%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.63% 95.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.02% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 70682597
LOTUS LTS0243487
wikiData Q105117184