Pygmaeocin A
PubChem CID: 365926
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| Compound Synonyms | Pygmaeocin A, NSC634071, NSC-634071 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)C3CCCC4CC(C)CC(C2C1)C43 |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | O=COccO)cccc6[C@]C%10)C)C[C@H]C6=O))OC=O)C5C)C))))))))))CC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC2C3CC(O)OC3C(O)C3CCCC(O1)C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,14R)-4-hydroxy-9,11,11-trimethyl-3-propan-2-yl-6,13-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16)-triene-7,12,15-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1CC2c3c(cccc3C(=O)C3OC(=O)CC32)O1 |
| Inchi Key | BRVFBXOJAHGUQS-YKBQRGLWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pygmaeocin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, cC(C)=O, cO, cOC(C)=O |
| Compound Name | Pygmaeocin A |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O6/c1-8(2)9-6-10-12-15(13(9)22)25-11(21)7-20(12,5)17-16(14(10)23)26-18(24)19(17,3)4/h6,8,16-17,22H,7H2,1-5H3/t16-,17?,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C3C(=C1)C(=O)[C@H]4C([C@@]3(CC(=O)O2)C)C(C(=O)O4)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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FOUND_INto/from Premna Herbacea (Plant) Rel Props:Reference:ISBN:9788185042138