Cespitularin K
PubChem CID: 16083137
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| Compound Synonyms | Cespitularin K, ((3S,4E,6S,11R)-4,15,15-trimethyl-8-methylidene-2,16-dioxo-6-tricyclo(9.3.1.13,14)hexadeca-1(14),4-dienyl) acetate, [(3S,4E,6S,11R)-4,15,15-trimethyl-8-methylidene-2,16-dioxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate, CHEMBL497446 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4E,6S,11R)-4,15,15-trimethyl-8-methylidene-2,16-dioxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJHLWHCWWJFDGL-MBLMHDNXSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Cespitularin K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.280564400000001 |
| Inchi | InChI=1S/C22H28O4/c1-12-6-7-15-8-9-17-19(22(15,4)5)21(25)18(20(17)24)13(2)11-16(10-12)26-14(3)23/h11,15-16,18H,1,6-10H2,2-5H3/b13-11+/t15-,16+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1C3=O)OC(=O)C |
| 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