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Beta-Amyrin Acetate

PubChem CID: 92156

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Compound Synonyms beta-Amyrin acetate, 1616-93-9, Beta-Amyrinacetate, beta-Amyrenyl acetate, Germanicol 3-Acetate, O-Acetyl-beta-amyrin, 3-O-Acetyl-beta-amyrin, UNII-AM1H7102OC, AMYRIN, ACETATE, B-, AM1H7102OC, .beta.-Amyrin acetate, NSC 403166, CHEMBL489760, Olean-12-en-3-ol, 3-acetate, (3beta)-, [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate, Olean-12-en-3beta-ol, acetate, NSC-403166, Olean-12-en-3-ol, acetate, (3beta)-, .beta.-Amyrin 3-acetate, Olean-12-en-3-ol, acetate, (3.beta.)-, 3.beta.-Acetoxyolean-12-ene, OLEAN-12-EN-3-OL, 3-ACETATE, (3.BETA.)-, B-Amyrin acetate, Olean-12-en-3.beta.-ol, acetate, (3beta)-olean-12-en-3-yl acetate, .beta.-Amyrenyl acetate, O-Acetyl-.beta.-amyrin, 3-O-Acetyl-.beta.-amyrin, ((3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate, b-Amyrin acetic acid, beta-Amyrin 3-acetate, Olean-12-en-3beta-ol, acetate (8CI), beta-Amyrin acetic acid, 3beta-Acetoxyolean-12-ene, CHEBI:190930, EX-A6673, HY-N2923, BDBM50260203, AKOS040760296, Olean-12-en-3-ol, acetate, (3)-, AC-37067, DA-51060, MS-28662, CS-0023529, Olean-12-en-3-ol, acetate, (3beta)-(9CI), Q27273993
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Oleanane triterpenoids
Deep Smiles CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 897.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P29477, n.a., Q9Y6L6, Q9NPD5
Iupac Name [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.7
Gsk 4 400 Rule False
Molecular Formula C32H52O2
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key UMRPOGLIBDXFNK-ZYGITSNFSA-N
Silicos It Class Poorly soluble
Fcsp3 0.90625
Logs -7.353
Rotatable Bond Count 2.0
Logd 5.977
Synonyms beta amyrin acetate, beta-amyrin acetate, beta-amyrin-acetate, β-amyrin aceate, β-amyrin acetate, β-amyrin and its acetate, β-amyrinacetate
Esol Class Poorly soluble
Functional Groups CC(=O)OC, CC=C(C)C
Compound Name Beta-Amyrin Acetate
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.744249200000002
Inchi InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1
Smiles CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids