Jaborosalactone 1
PubChem CID: 10528114
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| Compound Synonyms | jaborosalactone 1, Jaborosalactone1, (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-3',4',11,17,21-pentamethylspiro(5-oxahexacyclo(12.6.1.02,12.04,6.06,11.018,21)henicosa-8,17-diene-15,5'-furan)-2',10,16-trione, (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-3',4',11,17,21-pentamethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione, CHEMBL463045 |
|---|---|
| Topological Polar Surface Area | 93.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-3',4',11,17,21-pentamethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUXPYRJEVUAXLN-YCEUDUMWSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.739 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.019 |
| Compound Name | Jaborosalactone 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.169259600000002 |
| Inchi | InChI=1S/C28H32O6/c1-13-15(3)28(34-23(13)31)22(30)14(2)17-8-9-18-16-11-21-26(33-21)10-6-7-20(29)25(26,5)19(16)12-27(28,32)24(17,18)4/h6-7,16,18-19,21,32H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26+,27+,28-/m0/s1 |
| Smiles | CC1=C([C@@]2(C(=O)C(=C3CC[C@@H]4[C@@]3([C@@]2(C[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)O)C)C)OC1=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients