PlantaeDB Logo
Login Sign-up

Saquayamycin H

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

Top
Internal ID c40d7429-9aec-4564-bb20-5667ccde7545
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-3-[(2S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H49NO16/c1-17-25(45)12-24(44)39(55-17)58-27-8-9-32(54-19(27)3)60-41(5)15-31(47)43(52)34-23(10-11-42(43,51)16-41)36(49)33-22(37(34)50)7-6-21(35(33)48)28-14-29-38(20(4)53-28)59-40-30(57-29)13-26(46)18(2)56-40/h6-7,10-12,17-20,27-30,32,38-40,48,51-52H,8-9,13-16,44H2,1-5H3/t17-,18-,19-,20+,27-,28+,29+,30-,32-,38+,39-,40-,41-,42-,43-/m0/s1
InChI Key OSNYOGYREUNYPD-FKJZLZQJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H49NO16
Molecular Weight 835.80 g/mol
Exact Mass 835.30513448 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
(3R,4aR,12bS)-3-[(2S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
(3R,4aR,12bS)-3-((2S,5S,6S)-5-(((2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy)-6-methyloxan-2-yl)oxy-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-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)-3-((2S,5S,6S)-5-(((2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy)-6-methyloxan-2-yl)oxy-4a,8,12b-trihydroxy-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]-3-[(2S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-6-methyloxan-2-yl]oxy-4a,8,12b-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
RefChem:181294
CHEMBL2071395
CHEBI:227017

2D Structure

Top
2D Structure of Saquayamycin H

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8734 87.34%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5482 54.82%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.9338 93.38%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate + 0.8251 82.51%
CYP3A4 substrate + 0.7513 75.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.8775 87.75%
CYP2C9 inhibition - 0.7637 76.37%
CYP2C19 inhibition - 0.7584 75.84%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.5813 58.13%
CYP2C8 inhibition + 0.8110 81.10%
CYP inhibitory promiscuity - 0.7850 78.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4772 47.72%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3775 37.75%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5686 56.86%
Acute Oral Toxicity (c) III 0.3669 36.69%
Estrogen receptor binding + 0.8518 85.18%
Androgen receptor binding + 0.7570 75.70%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding + 0.7064 70.64%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.6718 67.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9705 97.05%

Targets

Top

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 99.55% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 99.01% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.35% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.11% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.50% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.46% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 93.36% 97.79%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.09% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 90.75% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.05% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.90% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.56% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.39% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.72% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.45% 93.04%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.19% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.84% 90.71%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.70% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.26% 94.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.98% 91.23%
CHEMBL240 Q12809 HERG 83.31% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.95% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.90% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.80% 85.14%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 82.60% 95.72%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.54% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.46% 96.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.30% 88.84%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.25% 94.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.54% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.33% 91.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.07% 85.30%

Plants that contains it

Top
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

Top
PubChem 60201538
LOTUS LTS0018892
wikiData Q105199129