[6-[[9-[4-Amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
| Internal ID | f866b7e8-ac71-48f6-9040-5cd1d34f3296 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [6-[[9-[4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)N)C)C)OC7CC(C(C(O7)C)OC(=O)C(C)C)OC8CCC(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)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=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)N)C)C)OC7CC(C(C(O7)C)OC(=O)C(C)C)OC8CCC(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)C)O)O)C |
| InChI | InChI=1S/C69H102N2O22/c1-31(2)64(78)92-60-39(10)85-54(27-50(60)89-51-22-20-49(37(8)83-51)88-53-26-47(75)59(38(9)84-53)90-52-21-18-45(73)36(7)82-52)91-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(87-55-29-67(12,70)61(40(11)86-55)71-66(80)81-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)93-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29,70H2,1-14H3,(H,71,80) |
| InChI Key | MRZKEQJMIPRXTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H102N2O22 |
| Molecular Weight | 1311.50 g/mol |
| Exact Mass | 1310.69242289 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [6-[[9-[4-Amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ea44f780-881c-11ee-a5b7-7b93ef180bac.jpg "2D Structure of [6-[[9-[4-Amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9326 | 93.26% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5015 | 50.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7973 | 79.73% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.9768 | 97.68% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.8429 | 84.29% |
| CYP3A4 substrate | + | 0.7606 | 76.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.7817 | 78.17% |
| CYP2C19 inhibition | - | 0.7788 | 77.88% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | + | 0.8357 | 83.57% |
| CYP inhibitory promiscuity | - | 0.8395 | 83.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4454 | 44.54% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7323 | 73.23% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7275 | 72.75% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5108 | 51.08% |
| Acute Oral Toxicity (c) | III | 0.4933 | 49.33% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.7670 | 76.70% |
| Thyroid receptor binding | + | 0.6575 | 65.75% |
| Glucocorticoid receptor binding | + | 0.7858 | 78.58% |
| Aromatase binding | + | 0.6618 | 66.18% |
| PPAR gamma | + | 0.8283 | 82.83% |
| Honey bee toxicity | - | 0.5899 | 58.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9374 | 93.74% |
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 | 99.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.06% | 95.58% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.53% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.21% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 91.90% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.75% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.29% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.09% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.87% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.35% | 83.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.99% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.29% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.23% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.59% | 97.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.22% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.55% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.35% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.91% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.69% | 97.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.34% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.25% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.37% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.05% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
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 | 76171537 |
| LOTUS | LTS0053900 |
| wikiData | Q104172016 |