Rubinic acid
PubChem CID: 131752024
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| Compound Synonyms | Rubinic acid, CHEBI:191839, 7a-Hydroxy-3-oxo-12-ursen-28-oic acid, (1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))C=CCC[C@@][C@@]6CC%10))C))C)[C@H]O)CC[C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Rubus fruticosus (blackberry). Rubinic acid is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 |
| Inchi Key | MFYBXHRQBFYAQZ-MNPGUHGCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 7a-Hydroxy-3-oxo-12-ursen-28-oic acid, Rubinic acid, Rubinate, 7a-Hydroxy-3-oxo-12-ursen-28-Oic acid, (1S,2R,4AS,6ar,6BR,7R,12ar,14BS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, rubinic acid, rubinic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Rubinic acid |
| Kingdom | Organic compounds |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3([C@@H](CC5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Plicatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Rubus Ulmifolius (Plant) Rel Props:Reference:ISBN:9788185042138