Guignardone F
PubChem CID: 139585445
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| Compound Synonyms | Guignardone F, (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one, (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo(11.2.1.02,11.05,9)hexadec-2(11)-en-12-one, CHEBI:205182 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJXFAXABLHFWSI-PRNVEUERSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Guignardone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9283187999999998 |
| Inchi | InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(22-15)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]1CC3=C([C@@H]4C[C@](C3=O)(CO4)O)OC2(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients