Broussonetone C
PubChem CID: 25157565
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| Compound Synonyms | BROUSSONETONE C, CHEMBL577801, (1'R,2'S,4R,4'R,9'S,10'S,13'S)-2'-Hydroxy-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-3'-one, (1'R,2'S,4R,4'R,9'S,10'S,13'S)-2'-hydroxy-2,2,5',5',9'-pentamethylspiro(1,3-dioxolane-4,14'-tetracyclo(11.2.1.01,10.04,9)hexadecane)-3'-one, BDBM50298234, 7alpha,16alpha,17-trihydroxy-ent-kauran-6-one 16,17-acetonide, 1073242-87-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O42713 |
| Iupac Name | (1'R,2'S,4R,4'R,9'S,10'S,13'S)-2'-hydroxy-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-3'-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C23H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPDYNSLXYAITQJ-SKUUYEPTSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.684 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.355 |
| Compound Name | Broussonetone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8646294 |
| Inchi | InChI=1S/C23H36O4/c1-19(2)9-6-10-21(5)15-8-7-14-11-22(15,18(25)16(24)17(19)21)12-23(14)13-26-20(3,4)27-23/h14-15,17-18,25H,6-13H2,1-5H3/t14-,15-,17+,18+,21-,22+,23-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C(=O)[C@H]([C@]34[C@H]2CC[C@@H](C3)[C@]5(C4)COC(O5)(C)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all