3-[(3S,4R,5S,6R,7Z,10S)-3-[(4R,4aS,8aR)-4-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methoxy-5,8-dioxo-4a-[(Z)-pentadec-10-enyl]-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate
| Internal ID | e3e44475-6748-48cc-9e2f-81cf94570922 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[(3S,4R,5S,6R,7Z,10S)-3-[(4R,4aS,8aR)-4-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methoxy-5,8-dioxo-4a-[(Z)-pentadec-10-enyl]-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CCC(C2O)C3=CC(C4(C(C3)C(=O)C=C(C4=O)OC)CCCCCCCCCC=CCCCC)C=C(C)CCC=C(C)C)(C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)\C=O)/CC[C@]([C@@]12CC[C@H]([C@H]2O)C3=C[C@H]([C@]4([C@@H](C3)C(=O)C=C(C4=O)OC)CCCCCCCCC/C=C\CCCC)/C=C(\C)/CCC=C(C)C)(C)O |
| InChI | InChI=1S/C66H106O8/c1-9-11-13-15-17-19-21-22-24-26-28-30-32-41-65-54(45-51(5)36-33-35-50(3)4)46-53(47-58(65)59(68)48-60(73-8)63(65)71)56-40-43-66(62(56)70)57(55(52(6)49-67)39-42-64(66,7)72)37-34-44-74-61(69)38-31-29-27-25-23-20-18-16-14-12-10-2/h15,17,35,45-46,48-49,54,56-58,62,70,72H,9-14,16,18-34,36-44,47H2,1-8H3/b17-15-,51-45+,55-52-/t54-,56+,57-,58+,62-,64+,65+,66+/m1/s1 |
| InChI Key | BYPOOSXJJWOKAM-QCACEGFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H106O8 |
| Molecular Weight | 1027.50 g/mol |
| Exact Mass | 1026.78877034 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 17.60 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,4R,5S,6R,7Z,10S)-3-[(4R,4aS,8aR)-4-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methoxy-5,8-dioxo-4a-[(Z)-pentadec-10-enyl]-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b382f5b0-86e9-11ee-9b13-d9c85d40209c.jpg "2D Structure of 3-[(3S,4R,5S,6R,7Z,10S)-3-[(4R,4aS,8aR)-4-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methoxy-5,8-dioxo-4a-[(Z)-pentadec-10-enyl]-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl tetradecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.36% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.05% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.01% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.91% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 93.71% | 95.52% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.54% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.22% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.79% | 98.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.71% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.69% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.41% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.12% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.17% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.59% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.23% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.00% | 92.86% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.49% | 95.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.24% | 82.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.37% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.28% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.94% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.81% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.95% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.70% | 92.88% |
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.
| Iris tectorum |
| PubChem | 101676647 |
| LOTUS | LTS0085698 |
| wikiData | Q104949676 |