Cespitulactone A
PubChem CID: 16083143
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| Compound Synonyms | cespitulactone A, (1R,6S,7E,12S)-6-hydroxy-8,14,14-trimethyl-4-methylidene-11-oxabicyclo(10.2.2)hexadec-7-ene-10,13-dione, (1R,6S,7E,12S)-6-hydroxy-8,14,14-trimethyl-4-methylidene-11-oxabicyclo[10.2.2]hexadec-7-ene-10,13-dione, CHEMBL383035, (1S,5E,7S,12R)-7-Hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-5-ene-3,14-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5E,7S,12R)-7-hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-5-ene-3,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFYDSJDWPZLVHN-GVCJHLKLSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.965 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.301 |
| Compound Name | Cespitulactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5465598000000003 |
| Inchi | InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(18(22)19(14,3)4)23-17(21)11-13(2)10-15(20)9-12/h10,14-16,20H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@@H](C(=O)C2(C)C)OC(=O)C1)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Debregeasia Salicifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heterophragma Quadriloculare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all