(1S,2R,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID: 52918137
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1672878, SCHEMBL16229963 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC3CCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC%11))C=C)C=O)O5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCCCCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=CCCC1OC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAURYGOYSLZFPX-ZVSUPFEUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Synonyms | melampomagnolide b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C1CCOC1=O, CO, C[C@@]1(C)O[C@@H]1C |
| Compound Name | (1S,2R,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0931902 |
| Inchi | InChI=1S/C15H20O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,11-13,16H,1,3,5-8H2,2H3/b10-4+/t11-,12-,13+,15+/m0/s1 |
| Smiles | C[C@@]12CC/C=C(\CC[C@@H]3[C@@H]([C@H]1O2)OC(=O)C3=C)/CO |
| 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 Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all