xerophilusin B
PubChem CID: 44445767
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| Compound Synonyms | xerophilusin B, 167894-15-7, CHEMBL400341, DA-68738, (1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKUQCTVJZQFAKY-KZAJDCQMSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.556 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.415 |
| Compound Name | xerophilusin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1848226 |
| Inchi | InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]4([C@]56[C@H]2CC[C@H]([C@H]5O[C@H]3O4)C(=C)C6=O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients