[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
| Internal ID | a353a7e9-f9ed-4ea4-ab36-e97d87eb0369 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H94O14/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-43(57)63-32-42-46(59)48(61)50(68-51-49(62)47(60)45(58)41(30-56)66-51)52(67-42)65-36-23-25-53(4)35(28-36)20-21-37-38(53)24-26-54(5)39(37)29-40-44(54)34(3)55(69-40)27-22-33(2)31-64-55/h33-42,44-52,56,58-62H,6-32H2,1-5H3/t33-,34+,35-,36+,37-,38+,39+,40+,41-,42-,44+,45-,46-,47+,48+,49-,50-,51+,52-,53+,54+,55-/m1/s1 |
| InChI Key | JBKAIHDWMLFAAX-LLPYCNEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H94O14 |
| Molecular Weight | 979.30 g/mol |
| Exact Mass | 978.66435767 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 7.47 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/941bf4a0-8616-11ee-bdd1-dd6e18241a98.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6582 | 65.82% |
| Caco-2 | - | 0.8771 | 87.71% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7306 | 73.06% |
| OATP2B1 inhibitior | - | 0.8680 | 86.80% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7991 | 79.91% |
| P-glycoprotein inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein substrate | + | 0.5062 | 50.62% |
| CYP3A4 substrate | + | 0.7569 | 75.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.8503 | 85.03% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9012 | 90.12% |
| CYP2C8 inhibition | + | 0.7181 | 71.81% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.6647 | 66.47% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7582 | 75.82% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.9000 | 90.00% |
| skin sensitisation | - | 0.9411 | 94.11% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7795 | 77.95% |
| Acute Oral Toxicity (c) | I | 0.5043 | 50.43% |
| Estrogen receptor binding | + | 0.8438 | 84.38% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | - | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | + | 0.5694 | 56.94% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.7139 | 71.39% |
| Honey bee toxicity | - | 0.6288 | 62.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6380 | 63.80% |
| Fish aquatic toxicity | + | 0.9123 | 91.23% |
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 | 99.21% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 98.56% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 98.47% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.39% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.11% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.59% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.06% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.93% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.79% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.53% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.13% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.06% | 89.05% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.97% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.92% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.77% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.50% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.49% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.17% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.84% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.70% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.72% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.46% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.20% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.61% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.94% | 92.32% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.69% | 97.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.56% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.40% | 82.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.10% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.45% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.25% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.16% | 91.81% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.97% | 95.27% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.62% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| Disporopsis pernyi |
| PubChem | 102072408 |
| LOTUS | LTS0224054 |
| wikiData | Q105124391 |