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Saquayamycin I

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 51c934eb-d388-4033-8752-49fcf949abc0
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(2R,4R,5S,6R)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-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)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)O)C)OC8C=CC(=O)C(O8)C
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@]2(CC(=O)[C@@]3(C4=C(C=C[C@@]3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C(=CC(=O)[C@@H](O7)C)N)O)O)C)O[C@H]8C=CC(=O)[C@@H](O8)C
InChI InChI=1S/C43H49NO16/c1-18-26(45)8-10-32(55-18)58-29-9-11-33(56-20(29)3)60-41(5)16-31(48)43(53)35-24(12-13-42(43,52)17-41)37(50)34-23(38(35)51)7-6-22(36(34)49)30-15-28(47)39(21(4)54-30)59-40-25(44)14-27(46)19(2)57-40/h6-8,10,12-14,18-21,28-30,32-33,39-40,47,49,52-53H,9,11,15-17,44H2,1-5H3/t18-,19-,20-,21+,28+,29-,30+,32-,33-,39+,40-,41-,42-,43-/m0/s1
InChI Key RECUFBMPGRDCCA-AAHBEHQBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H49NO16
Molecular Weight 835.80 g/mol
Exact Mass 835.30513448 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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CHEMBL2071396

2D Structure

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2D Structure of Saquayamycin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8734 87.34%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5482 54.82%
OATP2B1 inhibitior - 0.7221 72.21%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.9316 93.16%
P-glycoprotein inhibitior + 0.7633 76.33%
P-glycoprotein substrate + 0.8235 82.35%
CYP3A4 substrate + 0.7491 74.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8600 86.00%
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 + 0.7331 73.31%
CYP inhibitory promiscuity - 0.7850 78.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4772 47.72%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis + 0.6046 60.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6953 69.53%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4854 48.54%
Acute Oral Toxicity (c) III 0.3669 36.69%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.7917 79.17%
Aromatase binding + 0.7126 71.26%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.6869 68.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9705 97.05%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.32% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.11% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.86% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.66% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.43% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.57% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.24% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 91.58% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.67% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.14% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.42% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.37% 93.04%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.16% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.88% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.61% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.95% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.46% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 83.35% 97.79%
CHEMBL240 Q12809 HERG 83.07% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 82.10% 91.49%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.59% 98.46%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.58% 85.30%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.26% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.09% 96.77%

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 60201539
LOTUS LTS0010606
wikiData Q105234636