(1R,2S,3S,7S,9R,13S,14R,15R,16R,17S)-3,15,16-trihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
PubChem CID: 101320292
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4CC(C)CCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)[C@H][C@@H][C@@H]%10[C@@][C@@H]C%12)C=CC=O)[C@H]6O))))C)))C)))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4CCCC(C2C1)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3S,7S,9R,13S,14R,15R,16R,17S)-3,15,16-trihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4CCCC(C2C1)C43 |
| Inchi Key | LJFUYRFBAVXLSK-HMQKOHLWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | shinjulactone g |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO |
| Compound Name | (1R,2S,3S,7S,9R,13S,14R,15R,16R,17S)-3,15,16-trihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O7/c1-8-4-12(22)18(26)19(3)10(8)5-13-20(7-21)11(6-14(23)27-13)9(2)15(24)16(25)17(19)20/h4,9-11,13,15-18,21,24-26H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16+,17-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@H]([C@@H]1O)O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9788185042114