This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

11-Oxo-beta-amyrin

PubChem CID: 20055661

Connections displayed (default: 10).
Loading graph...

Compound Synonyms beta-Amyrenonol, 11-oxo-beta-amyrin, 38242-02-3, 3beta-hydroxyolean-12-en-11-one, (4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one, CHEMBL4462866, CHEBI:63184, -Amyrenonol, ??-Amyrenonol, 11-OXO-?-AMYRIN, SCHEMBL17430425, HY-N2920, BDBM50531260, EX-A10414, AKOS040761408, FS-9849, AC-37068, DA-79174, CS-0023524, C19943, Q27132447, (3)-3-Hydroxyolean-12-en-11-one, 11-Oxo--amyrin, 3-Hydroxyolean-12-en-11-one
Prediction Swissadme 0.0
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Inchi Key UKAIYBGRLWQHDQ-KWRVYEIKSA-N
Fcsp3 0.9
Rotatable Bond Count 0.0
Heavy Atom Count 32.0
Compound Name 11-Oxo-beta-amyrin
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Isotope Atom Count 0.0
Molecular Complexity 866.0
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Uniprot Id P09917, O15296, P05979, P35354
Defined Atom Stereocenter Count 8.0
Iupac Name (4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -7.6691144000000016
Inchi InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
Xlogp 8.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C30H48O2