Toonaciliatavarin H
PubChem CID: 70690098
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| Compound Synonyms | Toonaciliatavarin H, methyl 2-((1R,2S)-2-((1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno(1,7a-b)oxiren-6-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl)acetate, methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate, CHEMBL2035088 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJMQSWDERSCDJA-RHCFEWRHSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.686 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.364 |
| Compound Name | Toonaciliatavarin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.023343200000001 |
| Inchi | InChI=1S/C31H38O9/c1-15-24(29(6)11-9-21(34)28(4,5)20(29)14-23(35)37-8)26(39-17(3)33)25(16(2)32)30(7)19(13-22-31(15,30)40-22)18-10-12-38-27(18)36/h9-11,19-20,22,24-26H,1,12-14H2,2-8H3/t19-,20-,22+,24+,25-,26-,29-,30+,31+/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=CCOC4=O)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all