[6-[[6-[2-(1-Carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-5-hexanoyloxy-3,4-dihydroxyoxan-2-yl]methyl hexanoate
| Internal ID | 1a5d1f0c-6ad2-4b5f-acac-9d125491b1d2 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [6-[[6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-5-hexanoyloxy-3,4-dihydroxyoxan-2-yl]methyl hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H73N7O19S/c1-6-9-11-13-30(53)66-22-28-34(55)35(56)36(70-31(54)14-12-10-7-2)42(69-28)68-26-19-27-38(57)45(20-26)37(50-44(61)71-45)33(40(59)48-17-15-25-16-18-51(21-25)43(46)47)52(27)41(60)32(24(4)8-3)49-39(58)29(65-5)23-67-72(62,63)64/h16,24,26-29,32-38,42,55-57H,6-15,17-23H2,1-5H3,(H3,46,47)(H,48,59)(H,49,58)(H,50,61)(H,62,63,64) |
| InChI Key | KAKUZTRQMKJXIH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H73N7O19S |
| Molecular Weight | 1048.20 g/mol |
| Exact Mass | 1047.46819430 g/mol |
| Topological Polar Surface Area (TPSA) | 383.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of [6-[[6-[2-(1-Carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-5-hexanoyloxy-3,4-dihydroxyoxan-2-yl]methyl hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/suomilide.jpg "2D Structure of [6-[[6-[2-(1-Carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-5-hexanoyloxy-3,4-dihydroxyoxan-2-yl]methyl hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7833 | 78.33% |
| Caco-2 | - | 0.8610 | 86.10% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4087 | 40.87% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.8254 | 82.54% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8986 | 89.86% |
| P-glycoprotein inhibitior | + | 0.7471 | 74.71% |
| P-glycoprotein substrate | + | 0.8599 | 85.99% |
| CYP3A4 substrate | + | 0.7470 | 74.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.7225 | 72.25% |
| CYP2C19 inhibition | - | 0.6876 | 68.76% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.6887 | 68.87% |
| CYP2C8 inhibition | + | 0.8039 | 80.39% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5202 | 52.02% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4674 | 46.74% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8038 | 80.38% |
| Acute Oral Toxicity (c) | III | 0.5682 | 56.82% |
| Estrogen receptor binding | + | 0.8109 | 81.09% |
| Androgen receptor binding | + | 0.7315 | 73.15% |
| Thyroid receptor binding | + | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | + | 0.7101 | 71.01% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | + | 0.7856 | 78.56% |
| Honey bee toxicity | - | 0.6471 | 64.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9335 | 93.35% |
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 | 99.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.53% | 94.66% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.11% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.73% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.70% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.31% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.24% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.24% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.95% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.61% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.46% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.32% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.93% | 96.21% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.67% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.14% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.89% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.64% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.57% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.66% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.65% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.50% | 96.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.36% | 96.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.30% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.99% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 89.88% | 97.50% |
| CHEMBL204 | P00734 | Thrombin | 89.76% | 96.01% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.71% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.07% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.69% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.50% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.31% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.30% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.26% | 91.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.20% | 96.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.02% | 88.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.39% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.38% | 92.88% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.94% | 97.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.04% | 97.29% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.00% | 96.38% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.81% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.37% | 97.06% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.87% | 93.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.58% | 95.83% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.19% | 88.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.41% | 98.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.18% | 92.32% |
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.
| There are no matching plants. |
| PubChem | 85166302 |
| LOTUS | LTS0130150 |
| wikiData | Q104887393 |