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Saquayamycin J

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 4288cf54-10e3-401a-ba08-e2f8cb0a6b09
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(CCC(O1)OC2CCC(OC2C)OC3(CC(=O)C4(C5=C(C=CC4(C3)O)C(=O)C6=C(C5=O)C=CC(=C6O)C7CC8C(C(O7)C)OC9C(O8)CC(=O)C(O9)C)O)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@H]2CC[C@@H](O[C@H]2C)O[C@]3(CC(=O)[C@@]4(C5=C(C=C[C@@]4(C3)O)C(=O)C6=C(C5=O)C=CC(=C6O)[C@H]7C[C@@H]8[C@@H]([C@H](O7)C)O[C@H]9[C@@H](O8)CC(=O)[C@@H](O9)C)O)C)O
InChI InChI=1S/C43H52O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,25,27-30,32-33,39-40,44,47,50-51H,8-11,14-17H2,1-5H3/t18-,19-,20-,21+,25-,27-,28+,29+,30-,32-,33-,39+,40-,41-,42-,43-/m0/s1
InChI Key CVLVPRNGMHOWPC-QEBONLAISA-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) 223.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(3R,4aR,12bS)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
(3R,4aR,12bS)-9-((1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo(8.4.0.03,8)tetradecan-12-yl)-4a,8,12b-trihydroxy-3-((2S,5S,6S)-5-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
(3R,4aR,12bS)-9-((2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano(4,2-a:4',3'-e)(1,4)dioxin-7-yl)-4a,8,12b-trihydroxy-3-((2S,5S,6S)-5-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
(3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano[4,2-a:4',3'-e][1,4]dioxin-7-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
RefChem:181296
CHEMBL2071397
CHEBI:204785

2D Structure

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2D Structure of Saquayamycin J

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 - 0.8621 86.21%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.7995 79.95%
CYP3A4 substrate + 0.7540 75.40%
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 + 0.8072 80.72%
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 - 0.9085 90.85%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5846 58.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6874 68.74%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6781 67.81%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8551 85.51%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.5291 52.91%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.7104 71.04%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.6965 69.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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 99.49% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.53% 97.79%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.05% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.07% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.87% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.83% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.71% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.29% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 92.08% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.93% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.50% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.71% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.77% 93.04%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.04% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.92% 96.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.56% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.56% 96.77%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.02% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.00% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.81% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.03% 96.21%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.15% 82.67%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.56% 88.84%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.16% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.11% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.52% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.42% 85.11%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 82.25% 95.72%
CHEMBL1902 P62942 FK506-binding protein 1A 82.08% 97.05%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.26% 94.01%
CHEMBL2056 P21728 Dopamine D1 receptor 81.08% 91.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.33% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%

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 60201710
LOTUS LTS0265923
wikiData Q77420061