(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2,3,3a,4,5,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 101641686
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3C(CC4CCCC4)CCC3C12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))CNCCC[C@H]5C=O)O)))))))))))))C))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | CC1CCCC2CCC3C(CN4CCCC4)COC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2,3,3a,4,5,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H31NO4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3C(CN4CCCC4)COC3C12 |
| Inchi Key | ZADAXYKZUWBGBO-LOYNAMIBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | saussureamine e |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CN(C)C, CO, COC |
| Compound Name | (2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-9-methylidene-2,3,3a,4,5,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Exact Mass | 349.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 349.5 |
| 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/C20H31NO4/c1-12-5-6-16(22)20(2)8-7-14-13(11-25-18(14)17(12)20)10-21-9-3-4-15(21)19(23)24/h13-18,22H,1,3-11H2,2H3,(H,23,24)/t13-,14+,15+,16-,17-,18+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@H](CO[C@@H]3[C@H]1C(=C)CC[C@H]2O)CN4CCC[C@H]4C(=O)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