CID 101193936
PubChem CID: 101193936
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CCCC1C2CCCC31CCC2(CCCC2C)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | O[C@@H]C[C@@H]C)[C@@][C@][C@@H]6[C@@]C)CCC6)))C=O)OC6))))))CCCO5)CCOC5=O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OCC23CCCC1C2CCCC31CCC2(CCOC2O)O1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1OCC23CCCC1C2CCCC31CCC2(CCOC2=O)O1 |
| Inchi Key | BTDGKVYVOVKLMN-ZHNRNIKESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nepetaefolinol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O |
| Compound Name | CID 101193936 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-12-10-13(21)14-17(2)4-3-5-18(14,11-25-15(17)22)20(12)7-6-19(26-20)8-9-24-16(19)23/h12-14,21H,3-11H2,1-2H3/t12-,13-,14+,17-,18-,19?,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@]3(CCC[C@@]2([C@@]14CCC5(O4)CCOC5=O)COC3=O)C)O |
| 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 Lens Culinaris (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:ISBN:9788171360536