Torilolide
PubChem CID: 13715181
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| Compound Synonyms | torilolide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OC/C=C/CC/C=C/[C@@H]C=CC)C=O)O5)))CC%10)))))/C)))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(6E,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC=CCCC=CC2O1 |
| Inchi Key | KGWAJNHQUWKJGM-CQIUZYDTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | torilolide |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(C)C, C/C=C(C)C(=O)OC, CC1=C(C)C(=O)OC1 |
| Compound Name | Torilolide |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5+,16-8+/t18-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC/C/1=C/CC/C(=C/[C@@H]2C(=C(C(=O)O2)C)CC1)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference:ISBN:9788185042138