[6-[[3-Formyl-5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-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 | 92f9c009-3521-42b4-a0b2-34a76a4637f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [6-[[3-formyl-5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C69H100N2O24/c1-31(2)64(78)94-60-39(10)87-54(27-50(60)91-51-22-20-49(37(8)85-51)90-53-26-47(75)59(38(9)86-53)92-52-21-18-45(73)36(7)84-52)93-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(89-55-29-67(12,71(81)82)61(40(11)88-55)70-66(80)83-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)95-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29H2,1-14H3,(H,70,80) |
| InChI Key | QUPUBGZZLSELOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H100N2O24 |
| Molecular Weight | 1341.50 g/mol |
| Exact Mass | 1340.66660206 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [6-[[3-Formyl-5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-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/2023/11/8939c2f0-874f-11ee-9686-47c8af588f24.jpg "2D Structure of [6-[[3-Formyl-5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-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 | + | 0.9410 | 94.10% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4383 | 43.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7921 | 79.21% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9730 | 97.30% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8416 | 84.16% |
| CYP3A4 substrate | + | 0.7642 | 76.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.5938 | 59.38% |
| CYP2C9 inhibition | - | 0.6430 | 64.30% |
| CYP2C19 inhibition | - | 0.5977 | 59.77% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.6959 | 69.59% |
| CYP2C8 inhibition | + | 0.8462 | 84.62% |
| CYP inhibitory promiscuity | - | 0.5970 | 59.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Danger | 0.4653 | 46.53% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7482 | 74.82% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7381 | 73.81% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6407 | 64.07% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.6924 | 69.24% |
| Androgen receptor binding | + | 0.7672 | 76.72% |
| Thyroid receptor binding | + | 0.6880 | 68.80% |
| Glucocorticoid receptor binding | + | 0.8042 | 80.42% |
| Aromatase binding | + | 0.6842 | 68.42% |
| PPAR gamma | + | 0.8265 | 82.65% |
| Honey bee toxicity | - | 0.5844 | 58.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 99.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.53% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.10% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.91% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.43% | 96.47% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.52% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.19% | 96.77% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.90% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 89.74% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.54% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.44% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.09% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.01% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.70% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.30% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.29% | 95.64% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.98% | 97.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.25% | 83.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 82.51% | 94.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.28% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.52% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.26% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.24% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76178381 |
| LOTUS | LTS0221715 |
| wikiData | Q104196218 |