[(E,2S,3S,4S,8S,9R,10S)-12-[formyl(methyl)amino]-2-[(1S,3S,4R,5S,7R,8S,9S,12E,14E,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-3-yl] acetate
| Internal ID | 562bfb12-e24a-4867-84cc-77fc5139288e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(E,2S,3S,4S,8S,9R,10S)-12-[formyl(methyl)amino]-2-[(1S,3S,4R,5S,7R,8S,9S,12E,14E,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-3-yl] acetate |
| SMILES (Canonical) | CC1C(CC(C2(CO2)C(CC3CC=CC(O3)CC(C(C=C(C=CC(=O)OC1C(C)C(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC(=O)C)C)O)OC)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@H]([C@@]2(CO2)[C@H](C[C@@H]3CC=C[C@H](O3)C[C@H]([C@H](/C=C(/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@@H](C)[C@@H]([C@@H](C)/C=C/N(C)C=O)OC)OC(=O)C)\C)O)OC)OC)OC)OC |
| InChI | InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3/b20-17+,22-21+,29-23+/t30-,31-,32+,33-,34-,36-,37-,39-,40+,41+,42-,43-,45+,46-,47-,48+/m0/s1 |
| InChI Key | XRFUHBYDYDAOID-GDBGSYDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H77NO14 |
| Molecular Weight | 892.10 g/mol |
| Exact Mass | 891.53440613 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of [(E,2S,3S,4S,8S,9R,10S)-12-[formyl(methyl)amino]-2-[(1S,3S,4R,5S,7R,8S,9S,12E,14E,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/659abd40-86de-11ee-8cd0-2bcd51ea68a0.jpg "2D Structure of [(E,2S,3S,4S,8S,9R,10S)-12-[formyl(methyl)amino]-2-[(1S,3S,4R,5S,7R,8S,9S,12E,14E,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8116 | 81.16% |
| Caco-2 | - | 0.8610 | 86.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7498 | 74.98% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7636 | 76.36% |
| BSEP inhibitior | + | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | + | 0.7869 | 78.69% |
| P-glycoprotein substrate | + | 0.7982 | 79.82% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.8388 | 83.88% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.7772 | 77.72% |
| CYP2C8 inhibition | + | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9098 | 90.98% |
| Skin irritation | - | 0.7314 | 73.14% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8465 | 84.65% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6566 | 65.66% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | + | 0.7034 | 70.34% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.7840 | 78.40% |
| Aromatase binding | + | 0.5243 | 52.43% |
| PPAR gamma | + | 0.8132 | 81.32% |
| Honey bee toxicity | - | 0.6206 | 62.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8705 | 87.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.16% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.95% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.82% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.40% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.35% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.65% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.25% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.69% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.57% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.48% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.71% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.61% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 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 | 163194759 |
| LOTUS | LTS0012401 |
| wikiData | Q105340441 |