Salvipisone
PubChem CID: 821448
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| Compound Synonyms | Salvipisone, 4-hydroxy-7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione, AO-222/41148816 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | CC=C)CCCccC)cccc6C=O)C=O)C=C6O))CC)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Inchi Key | VOKIUOOBDLVZMI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | salvipisone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=C(O)ccC(=O)C1=O |
| Compound Name | Salvipisone |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h9-10,12,21H,1,6-8H2,2-5H3 |
| Smiles | CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16989306