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Olean-12-en-3beta-ol

PubChem CID: 225689

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Compound Synonyms .beta.-Amyrin, .beta.-Amyrenol, Olean-12-en-3-ol, (3.beta.)-, Olean-12-en-3.beta.-ol, 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-ol, Olean-12-en-3-ol, NSC527971, NSC-527971, Olean-12-en-3-ol #, DTXSID90871766, JFSHUTJDVKUMTJ-UHFFFAOYSA-N, DB-052828, NS00005001
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Description Beta-amryin, also known as B-amryin, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Beta-amryin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Beta-amryin can be found in pigeon pea, which makes beta-amryin a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 790.0
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,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Prediction Hob 1.0
Class Prenol lipids
Xlogp 9.2
Superclass Lipids and lipid-like molecules
Subclass Triterpenoids
Molecular Formula C30H50O
Prediction Swissadme 0.0
Inchi Key JFSHUTJDVKUMTJ-UHFFFAOYSA-N
Fcsp3 0.9333333333333332
Logs -6.142
Rotatable Bond Count 0.0
Logd 5.742
Synonyms b-Amryin, Β-amryin
Compound Name Olean-12-en-3beta-ol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 426.386
Formal Charge 0.0
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
Esol -8.250219800000002
Inchi InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3
Smiles CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Triterpenoids