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formyl-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 f54d19a5-2715-4da9-9834-893eca2b1a27
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside 3,5-bisphosphates > Coenzyme A and derivatives
IUPAC Name S-[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]ethyl] methanethioate
SMILES (Canonical) CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC=O)O
SMILES (Isomeric) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O
InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1
InChI Key SXMOKYXNAPLNCW-GORZOVPNSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C22H36N7O17P3S
Molecular Weight 795.50 g/mol
Exact Mass 795.11012487 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -5.60
Atomic LogP (AlogP) -1.67
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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Formyl-coenzyme A
13131-49-2
S-[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]ethyl] methanethioate
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
9-{5-O-[{[{4-[(3-{[2-(Formylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) methanethioate
S-[2-[3-[[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]ethyl] methanethioate
S-{(9r,13s,15r)-17-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-9,13,15-Trihydroxy-10,10-Dimethyl-13,15-Dioxido-4,8-Dioxo-12,14,16-Trioxa-3,7-Diaza-13,15-Diphosphaheptadec-1-Yl} Thioformate
FYN
Formyl-coenzyme A; (Acyl-CoA); [M+H]+;
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of formyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8652 86.52%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3614 36.14%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8778 87.78%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior - 0.4817 48.17%
P-glycoprotein inhibitior + 0.7292 72.92%
P-glycoprotein substrate + 0.7761 77.61%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.8203 82.03%
CYP2C9 inhibition - 0.8355 83.55%
CYP2C19 inhibition - 0.8115 81.15%
CYP2D6 inhibition - 0.8420 84.20%
CYP1A2 inhibition - 0.8318 83.18%
CYP2C8 inhibition + 0.7134 71.34%
CYP inhibitory promiscuity - 0.9333 93.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5449 54.49%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5065 50.65%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5159 51.59%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7553 75.53%
Acute Oral Toxicity (c) III 0.5436 54.36%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.6545 65.45%
Thyroid receptor binding + 0.5799 57.99%
Glucocorticoid receptor binding + 0.6518 65.18%
Aromatase binding + 0.6772 67.72%
PPAR gamma + 0.7137 71.37%
Honey bee toxicity - 0.6503 65.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8110 81.10%

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%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.59% 89.34%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.35% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.04% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.68% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.47% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.14% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.19% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.10% 93.10%
CHEMBL226 P30542 Adenosine A1 receptor 90.01% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.63% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.83% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.28% 96.90%
CHEMBL1914 P06276 Butyrylcholinesterase 85.06% 95.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.11% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.65% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.39% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.34% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.77% 95.56%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 80.70% 93.95%
CHEMBL5028 O14672 ADAM10 80.66% 97.50%
CHEMBL3891 P07384 Calpain 1 80.42% 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 3082032
LOTUS LTS0224975
wikiData Q27098077