11Beta,13-Dihydro-Parthenolide
PubChem CID: 13966494
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| Compound Synonyms | 11beta,13-Dihydroparthenolide, 11beta,13-dihydro-parthenolide, 11,13-Dihydroparthenolide, CHEMBL429762, SCHEMBL21213995, 2513-76-0, BDBM50433436 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P01103 |
| Iupac Name | (1S,2R,4R,7E,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSVWPONNFJXHJL-IOCBBESTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.459 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.193 |
| Compound Name | 11Beta,13-Dihydro-Parthenolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9355956 |
| Inchi | InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC/C(=C/CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all