(2R,3R,4S,5S,6R)-2-[[(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101600461
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@H]C6)CO)C)C))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(OC2CCCCO2)C2CCCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O7 |
| Scaffold Graph Node Bond Level | C=C1CCC(OC2CCCCO2)C2CCCCC12 |
| Inchi Key | XOAJALCOPPOCQU-NZCZKXKFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | plucheoside e (eudesmane sesquiterpenes) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O7/c1-11-5-6-15(21(4)8-7-12(9-13(11)21)20(2,3)26)28-19-18(25)17(24)16(23)14(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16-,17+,18-,19+,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)CC[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O |
| 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 Pluchea Indica (Plant) Rel Props:Reference:ISBN:9788172361792