Spirangien B
| Internal ID | e2daecd9-a58f-4570-8237-a938e1a364bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H68O9/c1-11-20-27(2)23-29(4)39(47)33(8)41-31(6)35(49-10)26-42(51-41)36(43)24-30(5)40(50-42)32(7)38(46)28(3)21-18-16-14-12-13-15-17-19-22-34(48-9)25-37(44)45/h12-22,28-36,38-41,43,46-47H,11,23-26H2,1-10H3,(H,44,45)/b13-12-,16-14+,17-15+,21-18-,22-19-,27-20+/t28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39-,40-,41-,42+/m0/s1 |
| InChI Key | BOJZOFIRYFCWHX-HHEVCLCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H68O9 |
| Molecular Weight | 717.00 g/mol |
| Exact Mass | 716.48633374 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.15% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.59% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.85% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.30% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.38% | 90.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.88% | 97.06% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.13% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.40% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.65% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.90% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.32% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.12% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.39% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.24% | 96.77% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.30% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.54% | 95.71% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 11600135 |
| LOTUS | LTS0218254 |
| wikiData | Q77421932 |