Gomphostenin-A
PubChem CID: 46216680
Connections displayed (default: 10).
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| Compound Synonyms | Gomphostenin-A, CHEMBL597328 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CCC3CCCC3C)C2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OC[C@@H]CC[C@][C@H][C@]6C)CCC=CCOC5=O)))))))))CC=O)C=C6C))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCC(CCC3CCOC3O)C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCC(CCC3=CCOC3=O)C2C1 |
| Inchi Key | FCMMTMZFACYHCP-RGMHLJPOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | gomphostenin-a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC1=CCOC1=O, COC(C)=O |
| Compound Name | Gomphostenin-A |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| 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/C22H30O5/c1-14-11-18(24)12-19-21(14,3)9-6-17(13-27-15(2)23)22(19,4)8-5-16-7-10-26-20(16)25/h7,11,17,19H,5-6,8-10,12-13H2,1-4H3/t17-,19+,21+,22+/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC(=O)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 Gomphostemma Crinitum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Gomphostemma Javanicum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gomphostemma Niveum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gomphostemma Parviflora (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gomphostemma Parviflorum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Niveum (Plant) Rel Props:Reference: