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2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 948bad00-d029-4a02-86c4-46b848f94c27
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoradylglycerols > Glycosylmonoalkylglycerols
IUPAC Name 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(C)CCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
SMILES (Isomeric) CCC(C)CCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
InChI InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3
InChI Key WGDZUOQBJOPXNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H58O13
Molecular Weight 626.80 g/mol
Exact Mass 626.38774190 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7215 72.15%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6589 65.89%
OATP2B1 inhibitior - 0.5767 57.67%
OATP1B1 inhibitior + 0.8986 89.86%
OATP1B3 inhibitior + 0.8861 88.61%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5488 54.88%
P-glycoprotein inhibitior - 0.4846 48.46%
P-glycoprotein substrate - 0.7230 72.30%
CYP3A4 substrate + 0.6172 61.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8427 84.27%
CYP3A4 inhibition - 0.7461 74.61%
CYP2C9 inhibition - 0.8994 89.94%
CYP2C19 inhibition - 0.8719 87.19%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.9023 90.23%
CYP2C8 inhibition - 0.7232 72.32%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7288 72.88%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7883 78.83%
Skin corrosion - 0.9667 96.67%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3904 39.04%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9151 91.51%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6955 69.55%
Acute Oral Toxicity (c) III 0.6136 61.36%
Estrogen receptor binding + 0.5842 58.42%
Androgen receptor binding + 0.5392 53.92%
Thyroid receptor binding - 0.5839 58.39%
Glucocorticoid receptor binding - 0.7243 72.43%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.5678 56.78%
Honey bee toxicity - 0.8426 84.26%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.8036 80.36%
Fish aquatic toxicity + 0.6795 67.95%

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 97.39% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 90.90% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.27% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.24% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.74% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.28% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.02% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.26% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.77% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.71% 87.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.26% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.59% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.53% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.95% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.83% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.79% 92.86%
CHEMBL4581 P52732 Kinesin-like protein 1 81.68% 93.18%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.34% 87.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.15% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.44% 97.09%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.41% 97.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.32% 97.47%
CHEMBL237 P41145 Kappa opioid receptor 80.14% 98.10%

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 162996575
LOTUS LTS0186778
wikiData Q104200189