Pygmaeocin C
PubChem CID: 14565523
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| Compound Synonyms | Pygmaeocin C, (10aR)-5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-2H-phenanthren-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=CC=CccC=C[C@@]6CC%10)C)C))C))))cccc6O))O))CC)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10aR)-5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-2H-phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2c3ccccc3C=CC2CC1 |
| Inchi Key | BTLSNWAITRCXPG-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pygmaeocin c |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=CC(C)=O, cC=CC, cO |
| Compound Name | Pygmaeocin C |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| 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/C20H24O3/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/h6-9,11,22-23H,10H2,1-5H3/t20-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C=C[C@]3(C2=CC(=O)CC3(C)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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