Barringtogenol C
PubChem CID: 435277
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Barringtogenol C, Escinidin, Jegosapogenol, Saniculagenin D, 107204-06-8, Proschiwalligenin PB1, 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol, Aescinidin, Acutangenol B, Barrigenol R2, Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol, AGN-PC-03DM82, 22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-d-fucopyranosyl theasapogenol B, DTXSID80331102, 16.beta.-Deuterobarringtogenol C, AYDKOFQQBHRXEW-UHFFFAOYSA-N, Olean-12-ene-3,16,21,22,28-pentol, (3.beta.,16.alpha.,21.beta.,22.alpha.)-, BARRINGTOGENOL C, 16 BETA, NSC366740, NSC-366740, PD118553, Olean-12-ene-3,16,21,22,28-pentol #, Olean-12-ene-3.beta.,16.alpha.,21.beta.,22.alpha.,28-pentol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Description | Sapogenin from Thea sinensis (tea). Barringtogenol C is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H50O5 |
| Inchi Key | AYDKOFQQBHRXEW-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Acutangenol B, Aescinidin, Barrigenol R2, Barringtogenol C, Careyagenol A, Escinidin, Giganteumgenin M, Jegosapogenol, Jegosapogenol A, Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol, Proschiwalligenin PB1, Saniculagenin D, Theasapogenol B, 22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-D-fucopyranosyl theasapogenol b, Theasapogenol b, Acutangenol b, Careyagenol a, Giganteumgenin m, Jegosapogenol a |
| Compound Name | Barringtogenol C |
| Kingdom | Organic compounds |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)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