Cespitularin B
PubChem CID: 21776604
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cespitularin B, (3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-1(16),3,13-triene, (3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-triene, CHEMBL489550, 473911-37-4 |
|---|---|
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-triene |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHENRDVDYDHIBZ-SXKJYUOZSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.314 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.024 |
| Compound Name | Cespitularin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.282537076190476 |
| Inchi | InChI=1S/C20H28O/c1-14-6-5-7-15(2)12-18-19-16(13-21-18)9-11-17(10-8-14)20(19,3)4/h7,13,17H,1,5-6,8-12H2,2-4H3/b15-7+/t17-/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)CC[C@@H]2CCC3=COC(=C3C2(C)C)C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients