Jaborosalactone 30
PubChem CID: 44583787
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| Compound Synonyms | Jaborosalactone 30, (1S,2R,4R,10R,11S,13S,15S,16S,17R,20S)-4,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro(14-oxapentacyclo(11.6.1.02,11.05,10.017,20)icosa-5,7-diene-15,2'-3H-pyran)-6',9-dione, (1S,2R,4R,10R,11S,13S,15S,16S,17R,20S)-4,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-diene-15,2'-3H-pyran]-6',9-dione, CHEMBL499039 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| 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 | 10.0 |
| Iupac Name | (1S,2R,4R,10R,11S,13S,15S,16S,17R,20S)-4,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-diene-15,2'-3H-pyran]-6',9-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWEIHMIYLYYENY-CXDIKLOLSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Jaborosalactone 30 |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.066651800000002 |
| Inchi | InChI=1S/C28H36O7/c1-14-12-27(34-23(31)15(14)2)16(3)26(32)10-9-18-17-11-21(29)19-7-6-8-22(30)24(19,4)20(17)13-28(33,35-27)25(18,26)5/h6-8,16-18,20-21,29,32-33H,9-13H2,1-5H3/t16-,17-,18-,20-,21+,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](C5=CC=CC(=O)[C@]45C)O)(O[C@]16CC(=C(C(=O)O6)C)C)O)C)O |
| 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