Dokdolipid C
| Internal ID | c8b5bca4-19aa-4857-87c2-ca3df964f7ac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Rhamnolipids |
| IUPAC Name | (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1 |
| InChI Key | RYTIKEDVGHOTEX-AKPHOZAOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H56O12 |
| Molecular Weight | 608.80 g/mol |
| Exact Mass | 608.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 20 |
| (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid |
| (3R,17R)-3-((2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-17-hydroxyoctadecanoic acid |
| RefChem:135570 |
| CHEBI:208015 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6600 | 66.00% |
| Caco-2 | - | 0.8354 | 83.54% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7959 | 79.59% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.8155 | 81.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein inhibitior | - | 0.4333 | 43.33% |
| P-glycoprotein substrate | - | 0.6897 | 68.97% |
| CYP3A4 substrate | + | 0.6198 | 61.98% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.8286 | 82.86% |
| CYP2C9 inhibition | - | 0.9084 | 90.84% |
| CYP2C19 inhibition | - | 0.8808 | 88.08% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.9325 | 93.25% |
| CYP2C8 inhibition | - | 0.9000 | 90.00% |
| CYP inhibitory promiscuity | - | 0.9716 | 97.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7557 | 75.57% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | - | 0.6654 | 66.54% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7017 | 70.17% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6764 | 67.64% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | - | 0.5935 | 59.35% |
| Thyroid receptor binding | - | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | - | 0.5936 | 59.36% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.6227 | 62.27% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8842 | 88.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.40% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.47% | 97.06% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.30% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.08% | 96.47% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.79% | 97.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.11% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.07% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.06% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.93% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.67% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.30% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.20% | 96.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.12% | 97.29% |
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.
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| There are no matching plants. |
| PubChem | 146682924 |
| LOTUS | LTS0149218 |
| wikiData | Q105248130 |