3beta-Tirucalla-7,24-dien-3-ol
PubChem CID: 12302181
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Butyrospermol, 3beta-Tirucalla-7,24-dien-3-ol, 472-28-6, 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:175449 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Description | 3beta-tirucalla-7,24-dien-3-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 3beta-tirucalla-7,24-dien-3-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3beta-tirucalla-7,24-dien-3-ol can be found in shea tree, soy bean, and tea, which makes 3beta-tirucalla-7,24-dien-3-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 9.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H50O |
| Inchi Key | DICCPNLDOZNSML-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Tirucalla-7,24-dien-3-ol, 3b-Tirucalla-7,24-dien-3-ol, 3Β-tirucalla-7,24-dien-3-ol |
| Compound Name | 3beta-Tirucalla-7,24-dien-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3 |
| Smiles | CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all