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[2-Hydroxy-3-(9-methylhexadecoxy)propyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

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 c938d89e-6320-4707-b5f8-01b2e59fac1f
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Monoalkylglycerophosphoinositols
IUPAC Name [2-hydroxy-3-(9-methylhexadecoxy)propyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H53O11P/c1-3-4-5-8-11-14-19(2)15-12-9-6-7-10-13-16-35-17-20(27)18-36-38(33,34)37-26-24(31)22(29)21(28)23(30)25(26)32/h19-32H,3-18H2,1-2H3,(H,33,34)
InChI Key PPFDZWUHXPNCKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H53O11P
Molecular Weight 572.70 g/mol
Exact Mass 572.33254950 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-3-(9-methylhexadecoxy)propyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6648 66.48%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7250 72.50%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.9263 92.63%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7432 74.32%
P-glycoprotein inhibitior - 0.4940 49.40%
P-glycoprotein substrate - 0.6476 64.76%
CYP3A4 substrate + 0.6174 61.74%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.7918 79.18%
CYP3A4 inhibition - 0.8692 86.92%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.8383 83.83%
CYP2C8 inhibition - 0.8766 87.66%
CYP inhibitory promiscuity - 0.9763 97.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6604 66.04%
Eye corrosion - 0.9084 90.84%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6027 60.27%
Skin corrosion - 0.6707 67.07%
Ames mutagenesis - 0.8107 81.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4336 43.36%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7198 71.98%
skin sensitisation - 0.7397 73.97%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5857 58.57%
Acute Oral Toxicity (c) III 0.6159 61.59%
Estrogen receptor binding + 0.7317 73.17%
Androgen receptor binding - 0.5244 52.44%
Thyroid receptor binding - 0.6168 61.68%
Glucocorticoid receptor binding - 0.5836 58.36%
Aromatase binding + 0.6803 68.03%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8328 83.28%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5522 55.22%
Fish aquatic toxicity + 0.9201 92.01%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 99.70% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.04% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.56% 85.94%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.03% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.43% 89.34%
CHEMBL2885 P07451 Carbonic anhydrase III 93.26% 87.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.59% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.83% 90.24%
CHEMBL1907 P15144 Aminopeptidase N 91.63% 93.31%
CHEMBL4333 P21453 Sphingosine 1-phosphate receptor Edg-1 91.33% 96.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.04% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.83% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.24% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.79% 92.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.92% 80.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.18% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.91% 94.01%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.71% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.97% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.46% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 82.95% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.64% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.50% 99.18%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.23% 85.31%

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 21776097
LOTUS LTS0225545
wikiData Q105212867