(2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[Carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | b2fedae9-c795-4a80-90ec-3480e334f46e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68N4O10/c1-30(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-31(2)29-34(5)41(59-45-40(55)38(53)39(54)42(60-45)44(57)58)32(3)24-18-10-8-7-9-11-19-25-33(4)43(56)49-37-35(51)26-27-36(37)52/h7-12,15-16,18-19,22,24-25,29-32,38-42,45,51,53-55H,13-14,17,20-21,23,26-28H2,1-6H3,(H3,47,48)(H,49,56)(H,57,58)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,33-25+,34-29+/t30?,31?,32?,38-,39-,40+,41?,42-,45+/m0/s1 |
| InChI Key | JZUVOAOWVXOKMW-BRUGUNMHSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C46H68N4O10 |
| Molecular Weight | 837.10 g/mol |
| Exact Mass | 836.49354438 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 24 |
| (2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[Carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SCHEMBL29449829 |
| CHEBI:217940 |
![2D Structure of (2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[Carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cid-16109661.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[Carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7897 | 78.97% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.7305 | 73.05% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.7973 | 79.73% |
| CYP2C19 inhibition | - | 0.7889 | 78.89% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.8015 | 80.15% |
| CYP2C8 inhibition | + | 0.6994 | 69.94% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.7517 | 75.17% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7679 | 76.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5674 | 56.74% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6382 | 63.82% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.7158 | 71.58% |
| Aromatase binding | - | 0.5138 | 51.38% |
| PPAR gamma | + | 0.7782 | 77.82% |
| Honey bee toxicity | - | 0.6873 | 68.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7204 | 72.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.83% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.40% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.01% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.93% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.66% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.27% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.64% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.62% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.99% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.94% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.82% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.88% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.75% | 97.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.36% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.07% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.73% | 98.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.08% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.04% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.47% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
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 | 16109661 |
| LOTUS | LTS0117260 |
| wikiData | Q77565932 |