(1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate
PubChem CID: 70697714
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| Compound Synonyms | Heliangin, 13323-48-3, (1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate, CHEBI:5638, AKOS040761825, Q27089353 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC3CC3CCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C/[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCC3OC3CCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC3OC3CCC12 |
| Inchi Key | DZTWAOVNNLDWNH-XYXZLXRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | heliangin, helianginc |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO, C[C@H]1O[C@@]1(C)C |
| Compound Name | (1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| 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/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C |
| 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 Helianthus Tuberosus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114