Dehydrosaussurealactone
PubChem CID: 44409528
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| Compound Synonyms | dehydrosaussurealactone, Dehydrosaussurea lactone, CHEMBL205002, SCHEMBL14215829, ZNTHTBBAGNVESR-SFDCQRBFSA-N, (3aS,6S,7S,7aS)-6-ethenyl-6-methyl-3-methylidene-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q04206 |
| Iupac Name | (3aS,6S,7S,7aS)-6-ethenyl-6-methyl-3-methylidene-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNTHTBBAGNVESR-SFDCQRBFSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.49 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.328 |
| Compound Name | Dehydrosaussurealactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8259025999999996 |
| Inchi | InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H]2[C@@H](CC[C@@]1(C)C=C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all