[(2S,4R,8S,9R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
PubChem CID: 102004628
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| Compound Synonyms | tagitinin A, 59979-61-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC(CCC2C1C)C3 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H]CCC)OCC[C@H]5O)))[C@H]C[C@@H][C@@H]9C=C)C=O)O5))))))C))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(CCC21)O3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4R,8S,9R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H28O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCC(CCC12)O3 |
| Inchi Key | HREHFPZHVCNOMQ-LVQIJOAWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tagitinin a |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CO, COC(C)(C)O |
| Compound Name | [(2S,4R,8S,9R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate |
| Exact Mass | 368.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.4 |
| 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/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18?,19?/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@H]([C@@H](CC3([C@@H](CC1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| 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 Blumea Densiflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Tithonia Tagetiflora (Plant) Rel Props:Reference:ISBN:9788185042084