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[3-[7-(2-Hexyl-3-methylcyclopropyl)heptoxy]-2-hydroxypropyl] (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 2e6477e0-f48c-4722-a893-0bdec7f6ecf4
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Monoalkylglycerophosphoinositols
IUPAC Name [3-[7-(2-hexyl-3-methylcyclopropyl)heptoxy]-2-hydroxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
SMILES (Canonical) CCCCCCC1C(C1CCCCCCCOCC(COP(=O)(O)OC2C(C(C(C(C2O)O)O)O)O)O)C
SMILES (Isomeric) CCCCCCC1C(C1CCCCCCCOCC(COP(=O)(O)OC2C(C(C(C(C2O)O)O)O)O)O)C
InChI InChI=1S/C26H51O11P/c1-3-4-5-9-12-19-17(2)20(19)13-10-7-6-8-11-14-35-15-18(27)16-36-38(33,34)37-26-24(31)22(29)21(28)23(30)25(26)32/h17-32H,3-16H2,1-2H3,(H,33,34)
InChI Key YPHTYJYJUHIXSV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H51O11P
Molecular Weight 570.60 g/mol
Exact Mass 570.31689944 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[7-(2-Hexyl-3-methylcyclopropyl)heptoxy]-2-hydroxypropyl] (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 + 0.6810 68.10%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7168 71.68%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6844 68.44%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6224 62.24%
CYP3A4 substrate + 0.6293 62.93%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.7918 79.18%
CYP3A4 inhibition - 0.8265 82.65%
CYP2C9 inhibition - 0.8136 81.36%
CYP2C19 inhibition - 0.8074 80.74%
CYP2D6 inhibition - 0.8893 88.93%
CYP1A2 inhibition - 0.8136 81.36%
CYP2C8 inhibition - 0.7897 78.97%
CYP inhibitory promiscuity - 0.9698 96.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9227 92.27%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.6199 61.99%
Skin corrosion - 0.7153 71.53%
Ames mutagenesis - 0.7407 74.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4211 42.11%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.7408 74.08%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6380 63.80%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding + 0.7237 72.37%
Androgen receptor binding + 0.6245 62.45%
Thyroid receptor binding - 0.5957 59.57%
Glucocorticoid receptor binding - 0.5842 58.42%
Aromatase binding + 0.6249 62.49%
PPAR gamma + 0.5422 54.22%
Honey bee toxicity - 0.7926 79.26%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5061 50.61%
Fish aquatic toxicity + 0.9209 92.09%

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 99.49% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.24% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.49% 85.94%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.05% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.56% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.63% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.59% 85.31%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 89.09% 94.01%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.70% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 88.62% 93.31%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 88.57% 80.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.93% 92.50%
CHEMBL4333 P21453 Sphingosine 1-phosphate receptor Edg-1 87.92% 96.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.26% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 87.08% 87.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.17% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.42% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 83.88% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.17% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.89% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.60% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.67% 99.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21776096
LOTUS LTS0178289
wikiData Q105351684