(3aS,6E,9S,10E,11aS)-6,10-dimethyl-3-methylidene-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 13855735
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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 | CC1CC2CCC(CC3CCCCC3)CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C/C=CC)/CC[C@@H][C@H]/C=C/%10C)))OC=O)C5=C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC(OC3CCCCO3)CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,6E,9S,10E,11aS)-6,10-dimethyl-3-methylidene-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC(OC3CCCCO3)CC=CCCC12 |
| Inchi Key | DMRCRRQHOSAUMP-QQZWNZOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | picriside c |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, C/C=C(/C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC |
| Compound Name | (3aS,6E,9S,10E,11aS)-6,10-dimethyl-3-methylidene-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,13-19,21-25H,3-4,6-7,9H2,1-2H3/b10-5+,11-8+/t13-,14-,15-,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picris Hieracioides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788185042138