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Ustilipid D2

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 8f8e157a-5755-4af1-a2d4-f71af2220089
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-3-hydroxy-5-(2-methylpropanoyloxy)-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)C(C)C)OCC(C(CO)O)O)COC(=O)C)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@H]1OC(=O)C(C)C)OC[C@H]([C@H](CO)O)O)COC(=O)C)O
InChI InChI=1S/C32H58O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(37)43-29-28(38)26(21-40-23(4)34)42-32(30(29)44-31(39)22(2)3)41-20-25(36)24(35)19-33/h22,24-26,28-30,32-33,35-36,38H,5-21H2,1-4H3/t24-,25+,26+,28+,29-,30-,32+/m0/s1
InChI Key VBCXVYMNXRSHQB-RHGYXRJGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H58O12
Molecular Weight 634.80 g/mol
Exact Mass 634.39282728 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ustilipid D2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5628 56.28%
Caco-2 - 0.8311 83.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8769 87.69%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.8889 88.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8777 87.77%
P-glycoprotein inhibitior + 0.6676 66.76%
P-glycoprotein substrate - 0.6399 63.99%
CYP3A4 substrate + 0.6233 62.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8592 85.92%
CYP2C19 inhibition - 0.7965 79.65%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.8840 88.40%
CYP2C8 inhibition - 0.7054 70.54%
CYP inhibitory promiscuity - 0.9846 98.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7407 74.07%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.8128 81.28%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4226 42.26%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9152 91.52%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6234 62.34%
Acute Oral Toxicity (c) III 0.6329 63.29%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding - 0.5598 55.98%
Thyroid receptor binding - 0.6623 66.23%
Glucocorticoid receptor binding - 0.5116 51.16%
Aromatase binding - 0.4915 49.15%
PPAR gamma - 0.4854 48.54%
Honey bee toxicity - 0.8835 88.35%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5415 54.15%
Fish aquatic toxicity + 0.8524 85.24%

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 98.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.48% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.45% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.02% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.20% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 95.92% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.03% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.91% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.83% 92.86%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.62% 97.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.47% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 89.40% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.23% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.53% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.55% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.30% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.17% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.78% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 84.51% 98.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.24% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.07% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.87% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 83.16% 83.82%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.50% 94.00%
CHEMBL2885 P07451 Carbonic anhydrase III 81.85% 87.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.83% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.74% 95.71%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.36% 87.38%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.27% 80.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%

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 10875943
LOTUS LTS0195037
wikiData Q75065068