[(1S,3R,4aR,5S,6R,6aR,10R,10aS,10bS)-1,10-diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl] 3-methylbut-2-enoate
Internal ID | a75a60ff-8904-4496-bc11-6b70c32b0872 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1S,3R,4aR,5S,6R,6aR,10R,10aS,10bS)-1,10-diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl] 3-methylbut-2-enoate |
SMILES (Canonical) | CC(=CC(=O)OC1C(C2(C(C(CCC2=C)OC(=O)C)C3(C1(OC4(CC3OC(=O)C)CC(=O)OC4)C)C)C)O)C |
SMILES (Isomeric) | CC(=CC(=O)O[C@H]1[C@@H]([C@@]2([C@H]([C@@H](CCC2=C)OC(=O)C)[C@@]3([C@]1(O[C@]4(C[C@@H]3OC(=O)C)CC(=O)OC4)C)C)C)O)C |
InChI | InChI=1S/C29H40O10/c1-15(2)11-21(32)38-25-24(34)26(6)16(3)9-10-19(36-17(4)30)23(26)27(7)20(37-18(5)31)12-29(39-28(25,27)8)13-22(33)35-14-29/h11,19-20,23-25,34H,3,9-10,12-14H2,1-2,4-8H3/t19-,20+,23+,24+,25+,26+,27-,28+,29-/m1/s1 |
InChI Key | ACWKUJGPFSGZLI-MNTCVBCLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H40O10 |
Molecular Weight | 548.60 g/mol |
Exact Mass | 548.26214747 g/mol |
Topological Polar Surface Area (TPSA) | 135.00 Ų |
XlogP | 2.80 |
There are no found synonyms. |
![2D Structure of [(1S,3R,4aR,5S,6R,6aR,10R,10aS,10bS)-1,10-diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl] 3-methylbut-2-enoate 2D Structure of [(1S,3R,4aR,5S,6R,6aR,10R,10aS,10bS)-1,10-diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0b102330-8665-11ee-8934-4d1c262ad04e.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.22% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.00% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.01% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.02% | 89.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.26% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.71% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.58% | 97.28% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.88% | 80.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
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.
Scutellaria seleriana |
PubChem | 10792714 |
LOTUS | LTS0149524 |
wikiData | Q104909339 |