(3S,3aR,4S,6E,9S,10E,11aS)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 101553161
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCCC(CC3CCCCC3)CCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C/C=CC)/C[C@@H][C@@H][C@H]/C=C/%10C)))OC=O)[C@H]5C))))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCC(OC3CCCCO3)CCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aR,4S,6E,9S,10E,11aS)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1 |
| Inchi Key | JSOWYWSOJSNXRV-GPEWDUERSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cichorioside c |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=CC, C/C=C(/C)C, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | (3S,3aR,4S,6E,9S,10E,11aS)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C/C(=C/C[C@@H](/C(=C/[C@@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Hypochoeris Radicata (Plant) Rel Props:Reference:ISBN:9788172362300