Dihydroparthenolide
PubChem CID: 75124192
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| Compound Synonyms | 11-beta-H,13-Dihydroparthenolide, 11,13-Dihydroparthenolide, Oxireno(9,10)cyclodeca(1,2-b)furan-9(1aH)-one,2,3,6,7,7a,8,10a,10b-octahydro-1a,5,8-trimethyl-,(1aR*,4E,7aS*,8S*,10aS*,10bR*)), 2513-76-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCC3CC3C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC%11))[C@H]C)C=O)O5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCC3OC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4R,7Z,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCCC3OC3C2O1 |
| Inchi Key | GSVWPONNFJXHJL-MNPLZZEBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydroparthenolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Dihydroparthenolide |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Lanuginosa (Plant) Rel Props:Reference:ISBN:9770972795006