[(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

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Ruptiliocarpon caracolito

Cross-Links

Top
PubChem 102070283
LOTUS LTS0128512
wikiData Q105159417