Curcumalactone
PubChem CID: 15071433
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| Compound Synonyms | Curcumalactone, (3S,5R,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC2)C1 |
| Deep Smiles | CC[C@@H]C[C@@]OC5=O)))[C@@H]C)CC[C@H]5C=C)C)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCC2(CCCC2)O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,5R,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCCC2)O1 |
| Inchi Key | JBUPYYZICGGNGI-PWNZVWSESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | curcumalactone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | Curcumalactone |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h9,11-13H,3,6-8H2,1-2,4-5H3/t11-,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]12C[C@H](C(=O)O2)C(C)C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060214