Isomasticadienonalic acid
PubChem CID: 131751752
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| Compound Synonyms | Isomasticadienonalic acid, CHEBI:191728, 3,21-Dioxotirucalla-8,24E-dien-26-oic acid, (E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid |
|---|---|
| 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 | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | O=CCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Schinus molle (California peppertree). Isomasticadienonalic acid is found in herbs and spices, beverages, and fruits. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | CTZUXTNMDDRMNB-UFWORHAWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 3,21-Dioxotirucalla-8,24E-dien-26-oic acid, Isomasticadienonalic acid, Isomasticadienonalate, 3,21-Dioxotirucalla-8,24E-dien-26-Oic acid, (2E)-2-Methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoate, isomasticadienonalic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)O, CC(C)=C(C)C, CC(C)=O, CC=O |
| Compound Name | Isomasticadienonalic acid |
| Kingdom | Organic compounds |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+ |
| Smiles | C/C(=C\CCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:ISBN:9788185042084