Jacarandic acid
PubChem CID: 13653335
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| Compound Synonyms | 2-Epitormentic acid, Jacarandic acid, 119725-19-8, SCHEMBL13629631, UEA72519, LS-15298 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Description | Tormentic acid, also known as tormentate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Tormentic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Tormentic acid can be found in loquat and olive, which makes tormentic acid a potential biomarker for the consumption of these food products. Tormentic acid is a bio-active isolate of Luehea divaricata and Agrimonia eupatoria. Tormentic acid derivatives have been synthesized and researched . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXVUXGFZHDKYLS-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.74 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.405 |
| Synonyms | 2,3,19-Trihydroxyurs-12-en-28-oic acid (2alpha,3beta)-, Tomentic acid, Tormentic acid, Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)-, Jacarandic acid, Jacarandate, Tormentate, Euscaphate, (2alpha,3beta)-Isomer OF euscaphic acid, 2alpha-Acetyl tormentic acid, Acuminatic acid, Euscaphic acid, 1,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Compound Name | Jacarandic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -5.928795800000002 |
| Inchi | InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients