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Saccharomicin A

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 2cae1963-c459-4677-b59c-b4c3be4e5b6b
Taxonomy Organic Polymers > Polysaccharides
IUPAC Name 2-[[(E)-3-[4-[5-[4-amino-5-[5-[4-amino-5-[4-[5-[4-amino-5-[4-[5-[4-amino-5-[4-[5-[4-amino-5-[5-[4-amino-5-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]amino]ethanesulfonic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)OC3C(OC(C(C3O)O)OC4C(C(OC(C4OC5CC(C(C(O5)C)O)(C)N)C)OC6C(OC(CC6(C)N)OC7C(OC(C(C7O)O)OC8C(C(OC(C8O)OC9C(OC(CC9(C)N)OC1C(OC(C(C1O)O)OC1C(OC(CC1(C)N)OC1C(OC(C(C1O)OS(=O)(=O)O)OC1=C(C=C(C=C1)C=CC(=O)NCCS(=O)(=O)O)O)C)C)C)C)C)O)C)C)O)C)C)O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)O)(C)N)(C)N)O)(C)N)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)OC3C(OC(C(C3O)O)OC4C(C(OC(C4OC5CC(C(C(O5)C)O)(C)N)C)OC6C(OC(CC6(C)N)OC7C(OC(C(C7O)O)OC8C(C(OC(C8O)OC9C(OC(CC9(C)N)OC1C(OC(C(C1O)O)OC1C(OC(CC1(C)N)OC1C(OC(C(C1O)OS(=O)(=O)O)OC1=C(C=C(C=C1)/C=C/C(=O)NCCS(=O)(=O)O)O)C)C)C)C)C)O)C)C)O)C)C)O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)O)(C)N)(C)N)O)(C)N)O)O
InChI InChI=1S/C121H207N9O59S2/c1-43-76(135)95(173-66-33-62(132)88(45(3)155-66)174-69-37-116(20,124)101(54(12)159-69)181-67-34-63(133)89(46(4)156-67)175-70-38-117(21,125)102(55(13)160-70)182-75-36-115(19,123)100(148)53(11)158-75)85(144)110(165-43)186-104-57(15)161-71(39-119(104,23)127)177-91-48(6)168-108(82(141)79(91)138)184-97-87(146)112(170-51(9)94(97)180-68-35-114(18,122)99(147)52(10)157-68)188-106-59(17)163-72(41-121(106,25)129)176-90-47(5)167-107(81(140)78(90)137)183-96-77(136)44(2)166-111(86(96)145)187-105-58(16)162-73(40-120(105,24)128)178-92-49(7)169-109(83(142)80(92)139)185-103-56(14)164-74(42-118(103,22)126)179-93-50(8)171-113(98(84(93)143)189-191(152,153)154)172-64-28-26-60(32-61(64)131)27-29-65(134)130-30-31-190(149,150)151/h26-29,32,43-59,62-63,66-113,131-133,135-148H,30-31,33-42,122-129H2,1-25H3,(H,130,134)(H,149,150,151)(H,152,153,154)/b29-27+
InChI Key YMOIRJJLVQUIJN-ORIPQNMZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C121H207N9O59S2
Molecular Weight 2796.10 g/mol
Exact Mass 2795.2949074 g/mol
Topological Polar Surface Area (TPSA) 1030.00 Ų
XlogP -14.80
Atomic LogP (AlogP) -6.78
H-Bond Acceptor 65
H-Bond Donor 28
Rotatable Bonds 41

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saccharomicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6033 60.33%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3339 33.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9688 96.88%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8194 81.94%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.7115 71.15%
CYP2C9 inhibition - 0.7319 73.19%
CYP2C19 inhibition - 0.7071 70.71%
CYP2D6 inhibition - 0.8689 86.89%
CYP1A2 inhibition - 0.7678 76.78%
CYP2C8 inhibition + 0.7534 75.34%
CYP inhibitory promiscuity - 0.8846 88.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7558 75.58%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8376 83.76%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9753 97.53%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.5703 57.03%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.7470 74.70%
Glucocorticoid receptor binding + 0.8187 81.87%
Aromatase binding + 0.7579 75.79%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.6996 69.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8077 80.77%

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 99.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.59% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.11% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.92% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.18% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 92.12% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 92.11% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.25% 92.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.05% 91.38%
CHEMBL226 P30542 Adenosine A1 receptor 87.87% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.87% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.72% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL4208 P20618 Proteasome component C5 85.52% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.61% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.71% 97.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.62% 91.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.37% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 82.32% 94.75%
CHEMBL205 P00918 Carbonic anhydrase II 81.51% 98.44%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.64% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.62% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.60% 90.71%

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 139587893
LOTUS LTS0165455
wikiData Q105350668