(3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydro-2H-benzo[g][1]benzofuran-9-carbaldehyde
PubChem CID: 101833771
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3C4CCCC4CCC23)CC1 |
| Deep Smiles | O=C[C@@H]CC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))C))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | C1CCC(OC2CCCC3C2CCC2CCOC23)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydro-2H-benzo[g][1]benzofuran-9-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCC3C2CCC2CCOC23)OC1 |
| Inchi Key | NHSCYOOZTSLZBS-XOBDASQOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sonchuside g |
| Esol Class | Soluble |
| Functional Groups | CC=O, CO, COC, CO[C@@H](C)OC |
| Compound Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydro-2H-benzo[g][1]benzofuran-9-carbaldehyde |
| Exact Mass | 414.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H34O8/c1-10-9-27-19-12(10)5-6-21(2)14(4-3-11(7-22)15(19)21)29-20-18(26)17(25)16(24)13(8-23)28-20/h7,10-20,23-26H,3-6,8-9H2,1-2H3/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19+,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CO[C@H]2[C@H]1CC[C@@]3([C@@H]2[C@@H](CC[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Reference:ISBN:9788185042145