Isodonal
PubChem CID: 14395549
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isodonal, 16964-56-0, [(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate, SCHEMBL7763454, HY-N8646, AKOS040761881, FS-7749, DA-54415, CS-0148808, (1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C |
| Np Classifier Class | Secokaurane diterpenoids |
| Deep Smiles | O=C[C@@H]CC)C)CC[C@@H][C@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))OC=O)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C4(CCCCC4)COC(O)C3(C2)C1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O |
| Inchi Key | ORDKVFHKMGUXSQ-MVVUPFSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isodonal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)OC, CC=O, CO, COC(C)=O |
| Compound Name | Isodonal |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C=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 Isodon Ternifolius (Plant) Rel Props:Reference:ISBN:9788185042114