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Ustilipid D1

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 f8f8c72d-a12f-47ae-a0fa-2b1516e88da4
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(hydroxymethyl)-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)CO)OC(=O)C
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)CO)OC(=O)C
InChI InChI=1S/C32H58O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(38)43-29-28(41-23(4)35)26(20-34)42-32(30(29)44-31(39)22(2)3)40-21-25(37)24(36)19-33/h22,24-26,28-30,32-34,36-37H,5-21H2,1-4H3/t24-,25+,26+,28+,29-,30-,32+/m0/s1
InChI Key VCUMMFYPPYROIK-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 D1

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 - 0.8220 82.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8769 87.69%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.8889 88.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.6591 65.91%
P-glycoprotein substrate - 0.6972 69.72%
CYP3A4 substrate + 0.6159 61.59%
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 - 0.7512 75.12%
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 - 0.8895 88.95%
Skin irritation - 0.8128 81.28%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4610 46.10%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation - 0.9152 91.52%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.4646 46.46%
Acute Oral Toxicity (c) III 0.6329 63.29%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6832 68.32%
Glucocorticoid receptor binding - 0.5529 55.29%
Aromatase binding - 0.5195 51.95%
PPAR gamma + 0.5610 56.10%
Honey bee toxicity - 0.8780 87.80%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5351 53.51%
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 98.71% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.31% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.37% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.12% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 95.65% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.41% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.79% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.05% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 89.89% 98.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.47% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 89.26% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 89.16% 97.79%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.05% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.75% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.38% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 86.66% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.45% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.08% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL2885 P07451 Carbonic anhydrase III 84.41% 87.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.47% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.22% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.58% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.68% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.18% 98.75%

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 9852290
LOTUS LTS0206069
wikiData Q77560126