gamma-Ponalactone
PubChem CID: 91748791
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| Compound Synonyms | .gamma.-Ponalactone, KDORDIOOUCRJPK-SCACORCISA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)C4CC5CC5C(C2C1)C34 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | O=CO[C@@H]CC)C))C=C[C@H][C@H][C@@]C6=C%10))C)COC3[C@H][C@@]7C)C=O)O%10)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C(CO1)CC1OC(O)C3CC4OC4C2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5S,6S,9S,12S,17S)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=CC3OC(=O)C4CC5OC5C2C34)CO1 |
| Inchi Key | KDORDIOOUCRJPK-SCACORCISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | γ-ponalactone |
| Esol Class | Soluble |
| Functional Groups | CC1OC1C, CC=C1COC(=O)C=C1C, CO, COC(C)=O |
| Compound Name | gamma-Ponalactone |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13?,14-,15+,16?,18-,19-/m0/s1 |
| Smiles | CC(C)[C@H]1C2=C[C@H]3[C@@H]4[C@@]([C@@H](C5C([C@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135