Cespitularin O
PubChem CID: 16083141
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cespitularin O, (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-3,13(16)-dien-14-one, (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one, CHEMBL495856 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAXTXFVEXSJBJW-CZIVKBJPSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.708 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.989 |
| Compound Name | Cespitularin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8620342 |
| Inchi | InChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14-15,17,21H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,17-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@H](C1)OC3=O)O |
| 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