(1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID: 100925187
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC1C2C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CCCC=O)[C@]C=O)C=C[C@@]C6=O))CC=CC)C))))C[C@H][C@]8C)CCC=CC)C))))))CC=CC)C)))))))O))CC=CC)C))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCC1C2O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H54O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCC1C2=O |
| Inchi Key | MGKCAFQXBAFOSW-MFGNAIENSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | adhyperforin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C(C)=O)=C(C)O, CC(C)=O, CC=C(C)C |
| Compound Name | (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Exact Mass | 550.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 550.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35-,36+/m1/s1 |
| Smiles | CCC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10623936