Xerophilusine I
PubChem CID: 23626808
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| Compound Synonyms | XEROPHILUSINE I, (1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo(11.2.1.01,10.04,9)hexadecane-9-carbaldehyde, (1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde, CHEMBL251919 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,9R,10S,11S,13S,16R)-2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-3,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRZJSWRUECBJFZ-KLWBOKAJSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.62 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.558 |
| Compound Name | Xerophilusine I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0462164000000005 |
| Inchi | InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1 |
| Smiles | CC1(CCC[C@@]2([C@@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)C=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients