(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 9975956
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL1230234 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C1CC1CCCC1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@@H]5CNCCC[C@H]5C=O)O)))))))))CC[C@@][C@@H]6C=CC[C@H]6O))))C)))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2C3CCCCC3CCC2C1CN1CCCC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H29NO5 |
| Scaffold Graph Node Bond Level | O=C1OC2C3C=CCCC3CCC2C1CN1CCCC1 |
| Inchi Key | IOJCSUJBMIRADL-GZFXCQGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | saussureamine d |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Exact Mass | 363.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 363.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h5,12-17,22H,3-4,6-10H2,1-2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)[C@@H](C(=O)O3)CN4CCC[C@H]4C(=O)O)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 Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145