(1R,4R,6R,8R,10R,11Z,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
PubChem CID: 101667093
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCC(CC2C1C)C43 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@][C@@H]5O[C@H][C@@H]5[C@@H]C=C8))C[C@@H]O6)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC23CCC4CCOC(OC12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,6R,8R,10R,11Z,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC23C=CC4CCOC(OC12)C43 |
| Inchi Key | DWWKELQVGKIHDR-MHRHNCDFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | allamcin |
| Esol Class | Very soluble |
| Functional Groups | C/C=C1/CCOC1=O, CC=CC, C[C@H](O)O[C@H](C)OC |
| Compound Name | (1R,4R,6R,8R,10R,11Z,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2-/t6-,8+,9-,10+,12-,13+/m0/s1 |
| Smiles | C/C=C\1/[C@@H]2[C@]3(C=C[C@@H]4[C@H]3[C@H](O2)O[C@H](C4)O)OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150