(3S,3aS,5S,6Z,10Z,11aS)-3,6,10-trimethyl-5-[(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: 101831550
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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 | CC1CC2CCCCCCC(CC3CCCCC3)CC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@H][C@@H]/C=CCC/C=C%10/C)))))/C)))OC=O)[C@H]5C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(OC3CCCCO3)CCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,3aS,5S,6Z,10Z,11aS)-3,6,10-trimethyl-5-[(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 | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(OC3CCCCO3)C=CCCC=CC2O1 |
| Inchi Key | RABRMIJDHUKSES-RBQVGJONSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | plucheoside a |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, C/C=C(/C)C, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | (3S,3aS,5S,6Z,10Z,11aS)-3,6,10-trimethyl-5-[(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 | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O8/c1-10-5-4-6-11(2)14(8-13-12(3)20(26)27-15(13)7-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h6-7,12-19,21-25H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H](/C(=C\CC/C(=C\[C@H]2OC1=O)/C)/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 Pluchea Indica (Plant) Rel Props:Reference:ISBN:9788172362461