Deacylcynaropicrin
PubChem CID: 71586749
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| Compound Synonyms | Deacylcynaropicrin, 31565-50-1, (3aR,4S,6aR,8S,9aR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8-dihydroxy-3,6,9-tris(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-, (3aR,4S,6aR,8S,9aR)-4,8-Dihydroxy-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one, DTXSID40185461 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCC(C)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@@H][C@H]C5=C))COC=O)C=C)[C@@H]5[C@H]CC%10=C)))O |
| Heavy Atom Count | 19.0 |
| 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 | 492.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4S,6aR,8S,9aR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 |
| Inchi Key | VPRPYNVJJXOFKZ-RTHOXKBDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | deacylcynaropicrin |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Deacylcynaropicrin |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14?/m0/s1 |
| Smiles | C=C1C[C@@H]([C@@H]2C([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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