Elephantol
PubChem CID: 44444895
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| Compound Synonyms | elephantol, (1R,3S,5R,6S,7S,11S)-6-hydroxy-3-methyl-8-methylidene-4,10,15-trioxatetracyclo(11.2.1.03,5.07,11)hexadec-13(16)-ene-9,14-dione, (1R,3S,5R,6S,7S,11S)-6-hydroxy-3-methyl-8-methylidene-4,10,15-trioxatetracyclo[11.2.1.03,5.07,11]hexadec-13(16)-ene-9,14-dione, CHEMBL400759 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,5R,6S,7S,11S)-6-hydroxy-3-methyl-8-methylidene-4,10,15-trioxatetracyclo[11.2.1.03,5.07,11]hexadec-13(16)-ene-9,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEVSGZJPWOWMRR-PEZSEORZSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.395 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.496 |
| Compound Name | Elephantol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2489794 |
| Inchi | InChI=1S/C15H16O6/c1-6-10-9(20-13(6)17)4-7-3-8(19-14(7)18)5-15(2)12(21-15)11(10)16/h3,8-12,16H,1,4-5H2,2H3/t8-,9-,10+,11-,12+,15-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3C=C(C[C@H]4[C@H]([C@@H]([C@H]1O2)O)C(=C)C(=O)O4)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients