6-Hydroxy-1a-methyl-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one
PubChem CID: 13969432
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| 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 | CC1CC2CC3CC3CC2C1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCC=CCOC5=O)))CCCC6O))O3))C)))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CC2CC3OC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-1a-methyl-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3OC3CC2O1 |
| Inchi Key | TVGBYMMWMJGHSY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | paniculide-a |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1, CC1OC1(C)C, CC=C(C)C, CO |
| Compound Name | 6-Hydroxy-1a-methyl-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3 |
| Smiles | CC(=CCCC1=C2C(CC3(C(C2O)O3)C)OC1=O)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 Andrographis Paniculata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279