Urs-12-en-3beta-ol, acetate
PubChem CID: 293754
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| Compound Synonyms | alpha-Amyrin acetate, 863-76-3, Urs-12-en-3-ol,3-acetate, (3b)-, Urs-12-en-3.beta.-ol, acetate, (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate, Urs-12-en-3-ol, acetate, (3.beta.)-, Urs-12-en-3-yl acetate #, Urs-12-en-3beta-ol, acetate, Acetate(3beta)-Urs-12-en-3-ol, Urs-12-en-3-yl acetate, CHEBI:184492, DTXSID401006702, NSC160881, AKOS024431638, D85203, 4,4,6A,6B,8A,11,12,14B-OCTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL ACETATE |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Description | Constituent of Artemisia vulgaris (mugwort). alpha-Amyrin acetate is found in mugwort. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 9.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDXDFWBZZQHDRO-UHFFFAOYSA-N |
| Fcsp3 | 0.90625 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | -Amyrenyl acetate, &alpha, -amyrenyl acetate, &alpha, -amyrin acetate, Acetate(3beta)-urs-12-en-3-ol, alpha-Amyrin acetate, Amyrin acetate, Urs-12-en-3-ol, acetate, (3&beta, )-, Urs-12-en-3&beta, -ol, acetate, Urs-12-en-3beta-ol, acetate, a-Amyrin acetate, a-Amyrin acetic acid, alpha-Amyrin acetic acid, Α-amyrin acetate, Α-amyrin acetic acid, alpha, beta-Amyrin acetate, 4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetic acid, (3beta)-Olean-12-en-3-yl acetate |
| Compound Name | Urs-12-en-3beta-ol, acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.649749200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all