Jaborosalactone 46
PubChem CID: 46888758
Connections displayed (default: 10).
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| Compound Synonyms | jaborosalactone 46, CHEMBL1094863 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1'S,2S,2'S,4'R,6'S,11'R,12'S,14'S,17'S,18'R,21'S)-14',18'-dihydroxy-4,5,11',17',21'-pentamethylspiro[3H-pyran-2,16'-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-ene]-6,10'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXIYHLOCLKPYLY-DUCPVMFESA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.614 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.785 |
| Compound Name | Jaborosalactone 46 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.312351800000002 |
| Inchi | InChI=1S/C28H36O7/c1-14-12-27(34-22(30)15(14)2)16(3)25(31)10-8-18-17-11-21-26(33-21)9-6-7-20(29)23(26,4)19(17)13-28(32,35-27)24(18,25)5/h6-7,16-19,21,31-32H,8-13H2,1-5H3/t16-,17-,18-,19-,21+,23-,24-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@]2(CC[C@@H]3[C@@]2([C@](C[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)(O[C@]17CC(=C(C(=O)O7)C)C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients