Tagitinin F
PubChem CID: 5281501
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tagitinin F, 59979-57-6, [(1R,2Z,4R,8R,9R,11R)-1-Hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate, NSC 291860, ((1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.04,8)tetradeca-2,12-dien-9-yl) 2-methylpropanoate, C09554, CHEBI:9390, DTXSID301318122, ((E)-2-((3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetoxy-9-methyl-3-methylene-2-oxo-spiro(4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-6,2'-oxirane)-4-yl)oxycarbonylbut-2-enyl) (E)-2-(hydroxymethyl)but-2-enoate, [(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetoxy-9-methyl-3-methylene-2-oxo-spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate, HY-N1184, AKOS040762391, FS-8850, FT42601, CS-0016475, Q27108374 |
|---|---|
| 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 | CC1CC2CCC3CCC(CCC2C1C)C3 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H]C[C@]C)C=C[C@@]O5)/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(CCC21)O3 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC3C=CC(CCC12)O3 |
| Inchi Key | XJUPOHKZSDZNBE-QDHYIOMWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tagitinin f |
| Esol Class | Soluble |
| Functional Groups | C/C(=C/C)[C@@]1(O)C=CCO1, C=C1CCOC1=O, CC(=O)OC |
| Compound Name | Tagitinin F |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tithonia Tagetiflora (Plant) Rel Props:Reference:ISBN:9788185042084