[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (3S)-3-hydroxyoctanoate
Internal ID | 481eeb21-10e5-4adf-bad0-e3d1c3e61677 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (3S)-3-hydroxyoctanoate |
SMILES (Canonical) | CCCCCC(CC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C)O |
SMILES (Isomeric) | CCCCC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@]([C@@H](C[C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C)O |
InChI | InChI=1S/C32H48O9/c1-8-10-11-12-23(35)16-28(37)40-24-17-25-29(38-21(5)33)41-30(39-22(6)34)32(25)26(18-24)31(7,14-13-19(3)9-2)20(4)15-27(32)36/h9,17,20,23-24,26-27,29-30,35-36H,2-3,8,10-16,18H2,1,4-7H3/t20-,23+,24+,26+,27+,29+,30-,31-,32-/m1/s1 |
InChI Key | FCYBOZFXOABHSQ-DZENUAJNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H48O9 |
Molecular Weight | 576.70 g/mol |
Exact Mass | 576.32983310 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 5.60 |
There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (3S)-3-hydroxyoctanoate 2D Structure of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (3S)-3-hydroxyoctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7f949ab0-8557-11ee-a763-1b5d7e3362bb.jpg)
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 | 98.27% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.98% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.21% | 97.79% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.66% | 96.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.27% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
CHEMBL299 | P17252 | Protein kinase C alpha | 85.52% | 98.03% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.04% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.00% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.36% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.31% | 80.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.85% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
Casearia tremula |
PubChem | 162904306 |
LOTUS | LTS0181535 |
wikiData | Q104993433 |