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Lup-20(29)-ene-3beta,28-diol

PubChem CID: 221023

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Compound Synonyms Lup-20(29)-ene-3,28-diol, 3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol, Lup-20(29)-ene-3.beta.,28-diol, NSC4644, NSC692218, AI3-62999, Trochol, Oprea1_601334, 3aH-Cyclopenta[a]chrysene, lup-20(29)-ene-3,28-diol deriv., SCHEMBL17749655, FVWJYYTZTCVBKE-UHFFFAOYSA-N, 7372-31-8, BCP28193, Lup-20(30)-ene-3,28-diol, STL377780, AKOS040894266, Lup-20(29)-ene-3, (3.beta.)-, NCI60_004094, 3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Inchi Key FVWJYYTZTCVBKE-UHFFFAOYSA-N
Rotatable Bond Count 2.0
Synonyms (3beta)-Lup-20(29)-ene-3,28-diol, Betulenol, Betulin, Betuline, Betulinic alcohol, Betulinol, Betulinol (obsol.), Betulol, Lup-20(29)-ene-3 beta,28-diol, Lup-20(29)-ene-3,28-diol, (3&beta, )-, Lup-20(29)-ene-3,28-diol, (3beta)-, Lup-20(29)-ene-3&beta, ,28-diol, Lup-20(29)-ene-3beta ,28-diol, Lup-20(29)-ene-3beta,28-diol, Lup-20(30)-ene-3&beta, ,28-diol, Lup-20(30)-ene-3beta ,28-diol, Lup-20(30)-ene-3beta,28-diol, Messagenin, Trochol
Heavy Atom Count 32.0
Compound Name Lup-20(29)-ene-3beta,28-diol
Description Constituent of Corylus avellana (filbert) and Vicia faba Betulin (lup-20(29)-ene-3?,28-diol) is an abundant naturally occurring triterpene. It is commonly isolated from the bark of birch trees and forms up to 30% of the dry weight of the extractive. The purpose of the compound in the bark is not known. It can be converted to betulinic acid (the alcohol group replaced by a carboxylic acid group), which is biologically more active than betulin itself., Chemically, betulin is a triterpenoid of lupane structure. It has a pentacyclic ring structure, and hydroxyl groups in positions C3 and C28. Betulin is found in many foods, some of which are common walnut, common sage, nuts, and common hazelnut.
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Isotope Atom Count 0.0
Molecular Complexity 786.0
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name 3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3
Smiles CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
Xlogp 8.3
Defined Bond Stereocenter Count 0.0
Molecular Formula C30H50O2

  • 1. Outgoing r'ship FOUND_IN to/from Castanea Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Diospyros Virginiana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all
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