11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid
| Internal ID | 0498bd6b-8113-42d7-bc95-6ca01e30ec06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1 |
| InChI Key | GSVHKMCGOSEIPY-NSHJDPMISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H86O15 |
| Molecular Weight | 951.20 g/mol |
| Exact Mass | 950.59667203 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.52 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/sphinxolide-g.jpg "2D Structure of 11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9200 | 92.00% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.7298 | 72.98% |
| OATP1B1 inhibitior | + | 0.8213 | 82.13% |
| OATP1B3 inhibitior | + | 0.8859 | 88.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9897 | 98.97% |
| P-glycoprotein inhibitior | + | 0.7620 | 76.20% |
| P-glycoprotein substrate | + | 0.7848 | 78.48% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.8527 | 85.27% |
| CYP2C9 inhibition | - | 0.9329 | 93.29% |
| CYP2C19 inhibition | - | 0.9112 | 91.12% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.9005 | 90.05% |
| CYP2C8 inhibition | + | 0.6671 | 66.71% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9415 | 94.15% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.6353 | 63.53% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7871 | 78.71% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7267 | 72.67% |
| Acute Oral Toxicity (c) | III | 0.4480 | 44.80% |
| Estrogen receptor binding | + | 0.7572 | 75.72% |
| Androgen receptor binding | + | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7608 | 76.08% |
| Honey bee toxicity | - | 0.6861 | 68.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8071 | 80.71% |
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 | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.53% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.00% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.79% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.46% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.75% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.92% | 96.77% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.54% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.55% | 82.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.58% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
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 | 100994212 |
| LOTUS | LTS0274040 |
| wikiData | Q105017836 |