[(1S,1'R,2R,3S,3aS,4R,5'S,6S,6'R,7R,7'S,7aS,9'R)-1,5',7'-triacetyloxy-7a-(acetyloxymethyl)-7-(2-methoxy-2-oxoethyl)-6-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,3',6,6',9'-pentamethyl-10'-oxospiro[1,2,3a,4,5,7-hexahydroindene-3,2'-11-oxatricyclo[7.2.1.01,6]dodec-3-ene]-4-yl] benzoate
Internal ID | 1e082072-9b01-4405-bfbf-7381abd54e15 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(1S,1'R,2R,3S,3aS,4R,5'S,6S,6'R,7R,7'S,7aS,9'R)-1,5',7'-triacetyloxy-7a-(acetyloxymethyl)-7-(2-methoxy-2-oxoethyl)-6-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,3',6,6',9'-pentamethyl-10'-oxospiro[1,2,3a,4,5,7-hexahydroindene-3,2'-11-oxatricyclo[7.2.1.01,6]dodec-3-ene]-4-yl] benzoate |
SMILES (Canonical) | CC1C(C2(C(C(CC(C2C13C(=CC(C4(C35CC(CC4OC(=O)C)(C(=O)O5)C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)C(C)C(=O)OC)CC(=O)OC)COC(=O)C)OC(=O)C |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@]2([C@@H]([C@@](C[C@H]([C@@H]2[C@]13C(=C[C@@H]([C@@]4([C@@]35C[C@@](C[C@@H]4OC(=O)C)(C(=O)O5)C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)[C@@H](C)C(=O)OC)CC(=O)OC)COC(=O)C)OC(=O)C |
InChI | InChI=1S/C47H60O16/c1-24-18-34(59-28(5)49)44(10)35(60-29(6)50)21-42(8)22-46(44,63-41(42)55)47(24)25(2)38(61-30(7)51)45(23-58-27(4)48)33(19-36(52)56-11)43(9,26(3)39(53)57-12)20-32(37(45)47)62-40(54)31-16-14-13-15-17-31/h13-18,25-26,32-35,37-38H,19-23H2,1-12H3/t25-,26-,32+,33+,34-,35-,37-,38-,42+,43+,44-,45-,46-,47-/m0/s1 |
InChI Key | LYMDDSFSCWXGOU-BRPJVQANSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C47H60O16 |
Molecular Weight | 881.00 g/mol |
Exact Mass | 880.38813582 g/mol |
Topological Polar Surface Area (TPSA) | 210.00 Ų |
XlogP | 5.20 |
There are no found synonyms. |
![2D Structure of [(1S,1'R,2R,3S,3aS,4R,5'S,6S,6'R,7R,7'S,7aS,9'R)-1,5',7'-triacetyloxy-7a-(acetyloxymethyl)-7-(2-methoxy-2-oxoethyl)-6-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,3',6,6',9'-pentamethyl-10'-oxospiro[1,2,3a,4,5,7-hexahydroindene-3,2'-11-oxatricyclo[7.2.1.01,6]dodec-3-ene]-4-yl] benzoate 2D Structure of [(1S,1'R,2R,3S,3aS,4R,5'S,6S,6'R,7R,7'S,7aS,9'R)-1,5',7'-triacetyloxy-7a-(acetyloxymethyl)-7-(2-methoxy-2-oxoethyl)-6-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,3',6,6',9'-pentamethyl-10'-oxospiro[1,2,3a,4,5,7-hexahydroindene-3,2'-11-oxatricyclo[7.2.1.01,6]dodec-3-ene]-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d49550d0-860b-11ee-8bcf-19af117d3c50.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 | 96.76% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.90% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.49% | 90.17% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 93.78% | 91.65% |
CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 90.24% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.62% | 91.07% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.23% | 97.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.76% | 95.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.59% | 96.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.41% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.21% | 93.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.29% | 98.75% |
CHEMBL2535 | P11166 | Glucose transporter | 84.43% | 98.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.17% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.14% | 96.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.09% | 83.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.46% | 95.71% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.69% | 89.67% |
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.
Ruptiliocarpon caracolito |
PubChem | 102070283 |
LOTUS | LTS0128512 |
wikiData | Q105159417 |