Pygmaeocin B
PubChem CID: 14565522
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| Compound Synonyms | Pygmaeocin B, (8aR)-8,8,8a-trimethyl-2-propan-2-yl-7H-phenanthrene-3,4,6-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C)C(C)C3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | O=CC=CC=CC=C[C@@]6CC%10)C)C))C))))C=CC=O)C6=O)))CC)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC(O)C(O)C3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aR)-8,8,8a-trimethyl-2-propan-2-yl-7H-phenanthrene-3,4,6-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3=C(C=CC(=O)C3=O)C=CC2CC1 |
| Inchi Key | FDOUCWQEJJYQMH-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pygmaeocin b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C1CC=CC2=C1C(=O)C(=O)C(C)=C2 |
| Compound Name | Pygmaeocin B |
| Exact Mass | 310.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h6-9,11H,10H2,1-5H3/t20-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C3=CC(=O)CC([C@]3(C=C2)C)(C)C)C(=O)C1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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