(3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
PubChem CID: 15628134
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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 | CC1CC2CCC3CCCC(CCC4CCCCC4)C3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3CCCC(COC4CCCCO4)C3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3CCCC(COC4CCCCO4)C3C2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWWKPIIWLZOHJI-UYJJNELGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -1.844 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.117 |
| Synonyms | sonchuside i |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.226162800000001 |
| Inchi | InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@H]([C@@H]3[C@H]2OC1=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all