Jaborosalactone 31
PubChem CID: 44583789
Connections displayed (default: 10).
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| Compound Synonyms | Jaborosalactone 31, CHEMBL500648 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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 | (1S,3S,4R,9R,10R,12S,13S,16R,17S,19R,24S)-9,10,16-trihydroxy-4,17,20,21,24-pentamethyl-23-oxahexacyclo[11.10.1.01,19.03,12.04,9.016,24]tetracosa-6,20-diene-5,18,22-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMNXFTUYIKXAPW-UGAJVUOVSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Jaborosalactone 31 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -3.6508518000000016 |
| Inchi | InChI=1S/C28H36O7/c1-13-14(2)23(32)35-28-12-18-16(11-20(30)27(34)9-6-7-19(29)24(18,27)4)17-8-10-26(33,25(17,28)5)15(3)22(31)21(13)28/h6-7,15-18,20-21,30,33-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,24+,25+,26-,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@@H]2C(=C(C(=O)O[C@@]23C[C@H]4[C@@H](C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)[C@H]6[C@]3([C@]1(CC6)O)C)C)C |
| 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