Aguerin A
PubChem CID: 354589
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| Compound Synonyms | Aguerin A, DTXSID80326639, 68370-46-7, [(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate, ((8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylpropanoate, (3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno(4,5-b)furan-4-yl 2-methylpropanoic acid, (3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoic acid, DTXCID20277752, Azuleno[4, propanoic acid deriv., NSC606744, NSC-606744, Propanoic acid, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno- [4,5-b]furan-4-yl ester, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCC(C)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=O)OCCC=C)CC[C@@H]C7C=C)C=O)O5)))))C=C)[C@H]C5)O))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 |
| Inchi Key | KCMNJMYYSFJSAZ-XIZJWTTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aguerin a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO, COC(C)=O |
| Compound Name | Aguerin A |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1 |
| Smiles | CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hemistepta Lyrata (Plant) Rel Props:Reference:ISBN:9788185042114