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sulfoacetyl-CoA

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 29907fae-97ee-499b-899a-242a66c7ee21
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethanesulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1
InChI Key LFBBBBRKKCUFRH-GRFIIANRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38N7O20P3S2
Molecular Weight 889.60 g/mol
Exact Mass 889.08258997 g/mol
Topological Polar Surface Area (TPSA) 452.00 Ų
XlogP -6.70
Atomic LogP (AlogP) -2.45
H-Bond Acceptor 21
H-Bond Donor 10
Rotatable Bonds 21

Synonyms

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sulfoacetyl-coenzyme-A
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
CHEBI:61992
LMFA07050371
C19685
Q27131510

2D Structure

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2D Structure of sulfoacetyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8414 84.14%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3435 34.35%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7349 73.49%
BSEP inhibitior + 0.7298 72.98%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.8033 80.33%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 0.7905 79.05%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.8367 83.67%
CYP2C9 inhibition - 0.7507 75.07%
CYP2C19 inhibition - 0.7408 74.08%
CYP2D6 inhibition - 0.8545 85.45%
CYP1A2 inhibition - 0.7603 76.03%
CYP2C8 inhibition + 0.7308 73.08%
CYP inhibitory promiscuity - 0.9160 91.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5674 56.74%
Eye corrosion - 0.9772 97.72%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4383 43.83%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.5575 55.75%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8145 81.45%
Acute Oral Toxicity (c) III 0.5573 55.73%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding + 0.6093 60.93%
Glucocorticoid receptor binding + 0.6779 67.79%
Aromatase binding + 0.6641 66.41%
PPAR gamma + 0.7247 72.47%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8953 89.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 96.59% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.85% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.72% 80.33%
CHEMBL226 P30542 Adenosine A1 receptor 93.93% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.87% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.05% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.76% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.44% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.82% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 88.14% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.31% 97.29%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.50% 91.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.95% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.77% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.38% 95.83%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.35% 89.34%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.11% 97.36%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 82.39% 93.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.92% 95.56%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.62% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.07% 82.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.96% 98.33%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.51% 88.84%
CHEMBL3891 P07384 Calpain 1 80.15% 93.04%

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 49859643
LOTUS LTS0035950
wikiData Q105378209