methyl N-[6-[[17-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
| Internal ID | a69cc6d4-83ff-4e60-9cb6-c949349e6373 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl N-[6-[[17-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate |
| SMILES (Canonical) | CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O)C |
| SMILES (Isomeric) | CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O)C |
| InChI | InChI=1S/C54H78N2O17/c1-24-13-16-37(70-41-23-52(10,56(64)65)47(32(9)69-41)55-51(63)66-12)26(3)19-33-18-25(2)29(6)22-54(33)49(61)42(50(62)73-54)48(60)53(11)35(24)15-14-34-43(53)27(4)17-28(5)46(34)72-40-21-38(45(59)31(8)68-40)71-39-20-36(57)44(58)30(7)67-39/h13-15,18-19,27-41,43-47,57-60H,16-17,20-23H2,1-12H3,(H,55,63) |
| InChI Key | MVMHAFZCUXRAAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H78N2O17 |
| Molecular Weight | 1027.20 g/mol |
| Exact Mass | 1026.53004902 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl N-[6-[[17-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/e2b46520-86aa-11ee-8aa6-afcc176b24fe.jpg "2D Structure of methyl N-[6-[[17-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9282 | 92.82% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3602 | 36.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | + | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.7591 | 75.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.6731 | 67.31% |
| CYP2C9 inhibition | - | 0.6924 | 69.24% |
| CYP2C19 inhibition | - | 0.6418 | 64.18% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.6859 | 68.59% |
| CYP2C8 inhibition | + | 0.7762 | 77.62% |
| CYP inhibitory promiscuity | - | 0.7779 | 77.79% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Danger | 0.4436 | 44.36% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6834 | 68.34% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6793 | 67.93% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | + | 0.8059 | 80.59% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.5899 | 58.99% |
| PPAR gamma | + | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.5920 | 59.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.22% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.74% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.17% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.75% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.57% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.24% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.68% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.46% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.96% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.74% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.54% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.77% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.62% | 92.88% |
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 | 76416193 |
| LOTUS | LTS0180388 |
| wikiData | Q104172105 |