Pulchellin C
PubChem CID: 14241091
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| Compound Synonyms | Pulchellin C, (3aR,4aR,6R,7R,8aR,9aR)-6,7-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one, (3aR,4aR,6R,7R,8aR,9aR)-6,7-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one, CHEMBL402449 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@H][C@H]O)C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)C(C)C3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4aR,6R,7R,8aR,9aR)-6,7-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)C(=C)C3CC12 |
| Inchi Key | IHJJQRWGZDGKAE-AOWZIMASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pulchellin c |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Pulchellin C |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-7-9-4-10-8(2)13(17)11(16)5-15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13-,15-/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](C(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)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 Gaillardia Pulchella (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084