Cespitularin N
PubChem CID: 16083140
Connections displayed (default: 10).
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| Compound Synonyms | Cespitularin N, CHEMBL495855 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4E,6S,11R,14R)-1,6,14-trihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-en-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEJPZVZJLAWSDL-PZUSSLCLSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Cespitularin N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.903859 |
| Inchi | InChI=1S/C19H30O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-16,20-21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16-,19-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@H]([C@](C2(C)C)(C(=O)C1)O)O)O |
| 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