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HMG-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 99bed494-d169-45e1-9157-e536f24cb4e5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > 3-hydroxyacyl CoAs > 3-hydroxy-3-alkylglutaryl CoAs
IUPAC Name (3S)-5-[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]-3-hydroxy-3-methyl-5-oxopentanoic acid
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)CC(C)(CC(=O)O)O)O
SMILES (Isomeric) C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
InChI Key CABVTRNMFUVUDM-VRHQGPGLSA-N
Popularity 430 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44N7O20P3S
Molecular Weight 911.70 g/mol
Exact Mass 911.15746899 g/mol
Topological Polar Surface Area (TPSA) 447.00 Ų
XlogP -6.60
Atomic LogP (AlogP) -1.72
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 23

Synonyms

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hydroxymethylglutaryl-CoA
(S)-3-hydroxy-3-methylglutaryl-CoA
HMG-coenzyme A
3-hydroxy-3-methylglutaryl-coenzyme A
(3S)-3-hydroxy-3-methylglutaryl-CoA
3-Hydroxy-3-methylglutaryl-CoA
Hydroxymethylglutaroyl coenzyme A
(S)-3-hydroxy-3-methylglutaryl-coenzyme A
CHEBI:15467
1553-55-5
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of HMG-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7249 72.49%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.3972 39.72%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8599 85.99%
BSEP inhibitior + 0.7609 76.09%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.7915 79.15%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 0.7933 79.33%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.7157 71.57%
CYP2C9 inhibition - 0.7860 78.60%
CYP2C19 inhibition - 0.7611 76.11%
CYP2D6 inhibition - 0.8384 83.84%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.7553 75.53%
CYP inhibitory promiscuity - 0.8791 87.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5264 52.64%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5098 50.98%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8749 87.49%
Acute Oral Toxicity (c) III 0.5303 53.03%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding + 0.6625 66.25%
Thyroid receptor binding + 0.6157 61.57%
Glucocorticoid receptor binding + 0.6790 67.90%
Aromatase binding + 0.6734 67.34%
PPAR gamma + 0.7358 73.58%
Honey bee toxicity - 0.6718 67.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9155 91.55%

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 99.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.83% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.91% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 95.34% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 95.06% 80.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.89% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.84% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.68% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 88.41% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.87% 89.00%
CHEMBL3891 P07384 Calpain 1 87.52% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.15% 96.00%
CHEMBL1881 P43116 Prostanoid EP2 receptor 86.17% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.78% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 83.72% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.43% 92.29%
CHEMBL5028 O14672 ADAM10 83.02% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.85% 98.33%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.87% 100.00%

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 445127
LOTUS LTS0250384
wikiData Q307532