Cespitularin G
PubChem CID: 11130380
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| Compound Synonyms | cespitularin G, (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo(9.3.1.13,14)hexadeca-1(14),4-dien-2-one, (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one, CHEMBL520838, 473911-46-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFIMVVUHGOJOGK-YPVHMRKRSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.616 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.394 |
| Compound Name | Cespitularin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7754404000000004 |
| Inchi | InChI=1S/C20H28O2/c1-12-6-5-7-13(2)16-18(21)15-11-10-14(9-8-12)20(3,4)17(15)19(16)22/h7,14,16,18,21H,1,5-6,8-11H2,2-4H3/b13-7+/t14-,16+,18+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O |
| 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