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3-hydroxypropanoyl-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 e7c63235-c5b7-4153-b370-9b766a35e46a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
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] 3-hydroxypropanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
InChI Key BERBFZCUSMQABM-IEXPHMLFSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40N7O18P3S
Molecular Weight 839.60 g/mol
Exact Mass 839.13633962 g/mol
Topological Polar Surface Area (TPSA) 409.00 Ų
XlogP -6.40
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 21

Synonyms

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3-Hydroxypropionyl-CoA
3-Hydroxypropionyl coenzyme A
3-Hydroxypropanoyl coenzymeA
beta-Hydroxypropionyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SCHEMBL60498
3-Hydroxypropanoyl-Coenzyme A
CHEBI:27762
DTXSID201318931
157786-88-4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-hydroxypropanoyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8431 84.31%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3549 35.49%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9232 92.32%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.6914 69.14%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.7888 78.88%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8605 86.05%
CYP3A4 inhibition - 0.7620 76.20%
CYP2C9 inhibition - 0.8037 80.37%
CYP2C19 inhibition - 0.7877 78.77%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition - 0.8247 82.47%
CYP2C8 inhibition + 0.7311 73.11%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4550 45.50%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5691 56.91%
skin sensitisation - 0.8356 83.56%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7119 71.19%
Acute Oral Toxicity (c) III 0.5450 54.50%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.6396 63.96%
Thyroid receptor binding + 0.5854 58.54%
Glucocorticoid receptor binding + 0.6678 66.78%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.7039 70.39%
Honey bee toxicity - 0.7015 70.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8620 86.20%

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 99.45% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.14% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.13% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.50% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.38% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 94.14% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.70% 95.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.30% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.69% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.28% 96.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.03% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.37% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.36% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.05% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.95% 98.33%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.89% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.84% 95.83%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.75% 82.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.14% 91.03%
CHEMBL3891 P07384 Calpain 1 80.10% 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 11966171
LOTUS LTS0148969
wikiData Q27103311