[(1S,2S,3S,4S,5S,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101519185
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC2CC2CCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H]/C=C/CC[C@@][C@H][C@H][C@H][C@@H]%10O))CC)C)))OC=O)C))))O3))C)))))/C)))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC2OC2CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3S,4S,5S,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H34O6 |
| Scaffold Graph Node Bond Level | C1=CCCC2OC2CCCC1 |
| Inchi Key | KPSMZNLLIYQFGY-FZWNCRIUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | trijugin a, trijugins a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=C(C)C(=O)OC, CC(=O)OC, CO, C[C@@]1(C)O[C@H]1C |
| Compound Name | [(1S,2S,3S,4S,5S,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18-,19-,20-,22+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]\1[C@H]([C@@H]([C@@H]([C@H]2[C@](O2)(CC/C=C1\C)C)OC(=O)C)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042138