Senecioylplenolin
PubChem CID: 9997745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Senecioylplenolin, 6-o-Senesioyl plenolin, YWD49QK6AA, UNII-YWD49QK6AA, 90042-11-8, ((1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-Trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno(6,5-b)furan-9-yl) 3-methylbut-2-enoate, 2-Butenoic acid, 3-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (3S-(3alpha,3abeta,4beta,4aalpha,7abeta,8beta,9abeta))-, 2-BUTENOIC ACID, 3-METHYL-, 2,3,3A,4,4A,5,7A,8,9,9A-DECAHYDRO-3,4A,8-TRIMETHYL-2,5-DIOXOAZULENO(6,5-B)FURAN-4-YL ESTER, (3S-(3.ALPHA.,3A.BETA.,4.BETA.,4A.ALPHA.,7A.BETA.,8.BETA.,9A.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(C)C3CC2C1 |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | CC=CC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3C(O)CCC3CCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3C(=O)C=CC3CCC2O1 |
| Inchi Key | WUJIVXGLPLDVMY-QUQQNCTQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | senecioylplenolin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(=O)OC, O=C1C=CCC1 |
| Compound Name | Senecioylplenolin |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| 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/C20H26O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11-14,17-18H,9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C=C(C)C |
| 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 Centipeda Minima (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145