Isodonoic acid
PubChem CID: 158480
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isodonoic acid, 84294-78-0, (1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid, DTXSID101004595, 6-(Acetyloxy)-5'-hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carboxylic acid, Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxylic acid, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*), 4'abeta,5'beta,7'alpha,9'aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C |
| Np Classifier Class | Secokaurane diterpenoids |
| Deep Smiles | CC=O)O[C@H]CCC[C@H][C@@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))C=O)O)))C)C |
| Heavy Atom Count | 30.0 |
| 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 | 859.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O |
| Inchi Key | YYLPICOTWQVMKZ-OWAWIEFQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | isodonoic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)O, CC(=O)OC, CO, COC(C)=O |
| Compound Name | Isodonoic acid |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| 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/C22H28O8/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(28)29-9-22(15)14(30-11(2)23)5-6-20(3,4)16(22)18(26)27/h12-16,24H,1,5-9H2,2-4H3,(H,26,27)/t12-,13+,14+,15-,16-,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)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