Allamandicin
PubChem CID: 317838
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| Compound Synonyms | ALLAMANDICIN, 51838-83-6, NSC251691, NSC 251691, methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate, Methyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta(a,hi)indene-7-carboxylate, Methyl 3-(1-hydroxyethyl)-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate, Methyl (1R,4R,8S,10S,11S,14S)-11-((1S)-1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.0,.0,)tetradeca-2,5-diene-5-carboxylic acid, Methyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0,.0,]tetradeca-2,5-diene-5-carboxylic acid, methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.01,10.04,14)tetradeca-2,5-diene-5-carboxylate, CHEMBL1996534, DTXSID50966167, AKOS032948890, NSC-251691, DA-60927, methyl 1-hydroxyethyl(oxo)[?]carboxylate, NCI60_002014, NS00067902, METHYL 11-(1-HYDROXYETHYL)-12-OXO-7,9,13-TRIOXATETRACYCLO[6.5.1.0(1),(1)?.0?,(1)?]TETRADECA-2,5-DIENE-5-CARBOXYLATE |
|---|---|
| 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 | CC1CC2CC3CCCC4CCC2(C1)C43 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)C=COCCC6C=CC5OC=O)CC5O%11))CO)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OC3OCCC4CCC2(O1)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O7 |
| Scaffold Graph Node Bond Level | O=C1CC2OC3OC=CC4C=CC2(O1)C43 |
| Inchi Key | RMYLCIMGXGYTTK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | allamandicin |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO, COC(=O)C1=COC(OC)CC1, COC(C)=O |
| Compound Name | Allamandicin |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| 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/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3 |
| Smiles | CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:ISBN:9788185042138