N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
| Internal ID | 624f6aa7-219b-4c81-993a-32000718f4ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide |
| SMILES (Canonical) | CCC1CC23C(C=C1)C=C(C(C(C=C(C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CCC(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)C)C)C)C)OC9CC(C(C(O9)C)NC(=O)C)(C)O)C |
| SMILES (Isomeric) | CCC1CC23C(C=C1)C=C(C(C(C=C(C4C=CC5C(C4(C(=C(C2=O)C(=O)O3)O)C)C(CC(C5OC6CCC(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)C)C)C)C)OC9CC(C(C(O9)C)NC(=O)C)(C)O)C |
| InChI | InChI=1S/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-67,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63) |
| InChI Key | SBSXVLNDKQIMRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H91NO17 |
| Molecular Weight | 1110.40 g/mol |
| Exact Mass | 1109.62870043 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/6942e1f0-8511-11ee-9824-930ce9b72d36.jpg "2D Structure of N-[6-[[17-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5650 | 56.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8061 | 80.61% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 0.9646 | 96.46% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.8392 | 83.92% |
| CYP3A4 substrate | + | 0.7610 | 76.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.6862 | 68.62% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8826 | 88.26% |
| CYP2C8 inhibition | + | 0.7771 | 77.71% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4595 | 45.95% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.6621 | 66.21% |
| Skin corrosion | - | 0.9140 | 91.40% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7920 | 79.20% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7212 | 72.12% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.7647 | 76.47% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.8156 | 81.56% |
| Aromatase binding | + | 0.6309 | 63.09% |
| PPAR gamma | + | 0.8377 | 83.77% |
| Honey bee toxicity | - | 0.6159 | 61.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 | 99.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.94% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.50% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.51% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.88% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.32% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.86% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.15% | 96.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.88% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.09% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.95% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.59% | 94.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.62% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.41% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.02% | 97.50% |
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 | 76169553 |
| LOTUS | LTS0176259 |
| wikiData | Q104197149 |