Gorgiacerodiol
PubChem CID: 387976
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| Compound Synonyms | Gorgiacerodiol, NSC682340, CHEMBL1976311, NSC-682340, NCI60_029449 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3R,7S,8R,9R)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFMBCRRGRMZJDX-ZMKKGPNFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.102 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.601 |
| Compound Name | Gorgiacerodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.703922057142858 |
| Inchi | InChI=1S/C21H24O7/c1-9(2)11-6-14-12(20(24)26-5)7-15(27-14)17(10(3)4)16-8-13(21(25)28-16)19(23)18(11)22/h7-8,11,16-19,22-23H,1,3,6H2,2,4-5H3/t11-,16-,17+,18-,19+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3C=C([C@@H]([C@@H]1O)O)C(=O)O3)C(=C)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients