Gomphostenin
PubChem CID: 46216681
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| Compound Synonyms | GOMPHOSTENIN, 4-(2-((1S,2R,4aS,8aS)-2-(hydroxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl)-2H-furan-5-one, 4-[2-[(1S,2R,4aS,8aS)-2-(hydroxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one, CHEMBL597125 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CCC3CCCC3C)C2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@@H]CC[C@][C@H][C@]6C)CCC=CCOC5=O)))))))))CC=O)C=C6C))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCC(CCC3CCOC3O)C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1S,2R,4aS,8aS)-2-(hydroxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCC(CCC3=CCOC3=O)C2C1 |
| Inchi Key | TUKIEDUNYYIEJB-JQERWDHBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | gomphostenin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC1=CCOC1=O, CO |
| Compound Name | Gomphostenin |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O4/c1-13-10-16(22)11-17-19(13,2)8-5-15(12-21)20(17,3)7-4-14-6-9-24-18(14)23/h6,10,15,17,21H,4-5,7-9,11-12H2,1-3H3/t15-,17+,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)CO)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 Gomphostemma Niveum (Plant) Rel Props:Source_db:npass_chem_all