[(2R,3R,5S,9S,11R)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] (E)-2-methylbut-2-enoate
PubChem CID: 23305200
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC34CCC(CC3)C24)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@]C)[C@H]O)C[C@@H][C@@H]CC7OO[C@@]5C=C6))C))))))OC=O)C5=C)))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC13CCC(OO1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,5S,9S,11R)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 |
| Inchi Key | UMHHYRUGXILZJB-MLRBWLPBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | alpha-peroxyachifolid |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC=CC, CO, COOC |
| Compound Name | [(2R,3R,5S,9S,11R)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-6-10(2)16(22)25-19(5)13(21)9-12-11(3)17(23)24-14(12)15-18(4)7-8-20(15,19)27-26-18/h6-8,12-15,21H,3,9H2,1-2,4-5H3/b10-6+/t12-,13+,14-,15?,18+,19+,20?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@]1([C@@H](C[C@@H]2[C@@H](C3C14C=C[C@]3(OO4)C)OC(=O)C2=C)O)C |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1815484