NP-MRD: Showing NP-Card for beta-Amyrin acetate (NP0046357)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:56:43 UTC

Updated at

2022-03-17 19:56:43 UTC

NP-MRD ID

NP0046357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-Amyrin acetate

Description

Beta-Amyrin acetate, also known as b-amyrin acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. beta-Amyrin acetate is found in Acer mandshuricum, Allium victorialis, Alstonia boonei, Arnebia hispidissima, Arnebia nobilis, Artemisia annua, Artemisia lehmanniana, Artocarpus nobilis, Arundo donax, Asclepias latifolia, Aspilia mossambicensis, Aster baccharoides, Austroeupatorium inulifolium, Baccharoides anthelmintica, Balanophora tobiracola, Betula ermanii, Brachylaena ramiflora, Brachylaena ramiflora var. ramiflora, Camellia sasanqua, Campanula patula, Centaurium erythraea, Cirsium palustre, Citrus trifoliata, Conyza aegyptica, Cynara cardunculus, Diploknema butyracea, Dorstenia excentrica, Elateriospermum tapos, Elephantopus mollis, Erythrophleum fordii, Eucalyptus camaldulensis, Tetradium glabrifolium, Euphorbia antiquorum, Euphorbia bivonae, Euphorbia decipiens, Euphorbia ferganensis, Euphorbia larica, Euphorbia milli, Euphorbia polycaulis, Euphorbia pulcherrima, Excoecaria agallocha L. , Ficus conraui, Ficus pumila, Ficus sarmentosa, Ganoderma applanatum, Gardenia imperialis, Gonocaryum calleryanum , Haloxylon salicornicum, Heliotropium ellipticum, Heliotropium marifolium, Hilliardiella aristata, Hoya australis, Ixeris chinensis, Kalanchoe pinnata, Lactuca indica, Litsea elliptica, Litsea sericea, Loranthus falcatus , Machaerium incorruptibile, Machaerium pedicellatum, Madhuca longifolia, Magnolia kachirachirai, Manilkara kauki, Maquira coriacea, Montanoa tomentosa, Periploca laevigata, Periploca sepium, Phyllanthus flexuosus, Picris hieracioides, Plecostachys serpyllifolia, Plumeria rubra, Pseudobrickellia brasiliensis, Quercus glauca Thunb. , Quercus myrsenaefolia, Quercus stenophylla Makino., Rhododendron degronianum, Rhododendron formosanum, Toxicodendron sylvestre, Salvia mellifera, Salvia staminea, Sambucus nigra, Saussurea elegans, Senecio crassissimus, Shorea longisperma, Shorea worthingtonii, Sphagneticola trilobata, Taraxacum formosanum, Taraxacum japonicum, Taraxacum mongolicum, Taraxacum platycarpum, Thevetia neriifolia, Tieghemella heckelii, Trachelospermum asiaticum, Viburnum furcatum, Viscum album, Viscum articulactum, Viscum articulatum, Viscum coloratum , Zanthoxylum ailanthoides and Zea mays. Beta-Amyrin acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223402D          

 34 38  0  0  0  0            999 V2000
    2.5015    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END


  Mrv0541 02241223402D          

 34 38  0  0  0  0            999 V2000
    2.5015    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
UMRPOGLIBDXFNK-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72414370485115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-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

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
7.844266244666666

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037781644067545

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.05879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.336   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.336   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.002   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.336   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.002  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.669  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.335  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.666  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.667  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.333  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.333  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.998  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.666   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.989  -5.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.998  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.010  -5.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.014   5.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.002   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.992   5.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.770  -2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.336  -3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.002  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6   14   16   31                                             
CONECT    8    9   29                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    3    7   13   15                                             
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23   26                                                  
CONECT   19   20   32                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    6   18   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   18   20   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1    8   28   30                                             
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32   19   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
b-Amyrin acetate	Generator
b-Amyrin acetic acid	Generator
beta-Amyrin acetic acid	Generator
Β-amyrin acetate	Generator
Β-amyrin acetic acid	Generator
(3beta)-Olean-12-en-3-yl acetate	MeSH
Amyrin acetate	MeSH
alpha-Amyrin acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7541 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

4,4,6a,6b,8a,11,11,14b-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

Traditional 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-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

InChI Identifier

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

InChI Key

UMRPOGLIBDXFNK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acer mandshuricum	LOTUS Database	35616633
Allium victorialis	LOTUS Database	35616633
Alstonia boonei	LOTUS Database	35616633
Arctium lappa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Arnebia hispidissima	Plant	KNApSAcK
Arnebia nobilis	Plant	KNApSAcK
Artemisia annua	LOTUS Database	35616633
Artemisia lehmanniana	LOTUS Database	35616633
Artocarpus nobilis	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633
Asclepias latifolia	LOTUS Database	35616633
Aspilia mossambicensis	LOTUS Database	35616633
Aster baccharoides	LOTUS Database	35616633
Austroeupatorium inulaefolium	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Balanophora tobiracola	LOTUS Database	35616633
Betula ermanii	LOTUS Database	35616633
Brachylaena ramiflora	LOTUS Database	35616633
Brachylaena ramiflora var. ramiflora	Plant	KNApSAcK
Camellia sasanqua	LOTUS Database	35616633
Campanula patula	LOTUS Database	35616633
Centaurium erythraea	LOTUS Database	35616633
Cirsium palustre	LOTUS Database	35616633
Citrus trifoliata	LOTUS Database	35616633
Conyza aegyptica	Plant	KNApSAcK
Cynara cardunculus	LOTUS Database	35616633
Diploknema butyracea	LOTUS Database	35616633
Dorstenia excentrica	LOTUS Database	35616633
Elateriospermum tapos	LOTUS Database	35616633
Elephantopus mollis	LOTUS Database	35616633
Erythrophleum fordii	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Euphorbia antiquorum	LOTUS Database	35616633
Euphorbia bivonae	LOTUS Database	35616633
Euphorbia decipiens	LOTUS Database	35616633
Euphorbia ferganensis	LOTUS Database	35616633
Euphorbia larica	Plant	KNApSAcK
Euphorbia milli	Plant	KNApSAcK
Euphorbia polycaulis	LOTUS Database	35616633
Euphorbia pulcherrima	LOTUS Database	35616633
Excoecaria agallocha	Plant	KNApSAcK
Ficus conraui	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Ficus sarmentosa	LOTUS Database	35616633
Ganoderma applanatum	LOTUS Database	35616633
Gardenia imperialis	LOTUS Database	35616633
Gonocaryum calleryanum	Plant	KNApSAcK
Haloxylon salicornicum	LOTUS Database	35616633
Heliotropium ellipticum	LOTUS Database	35616633
Heliotropium marifolium	Plant	KNApSAcK
Hilliardiella aristata	LOTUS Database	35616633
Hoya australis	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Lactuca indica	LOTUS Database	35616633
Litsea elliptica	Plant	KNApSAcK
Litsea sericea	LOTUS Database	35616633
Loranthus falcatus	Plant	KNApSAcK
Machaerium incorruptibile	LOTUS Database	35616633
Machaerium pedicellatum	LOTUS Database	35616633
Madhuca longifolia	LOTUS Database	35616633
Magnolia kachirachirai	LOTUS Database	35616633
Manilkara kauki	LOTUS Database	35616633
Maquira coriacea	LOTUS Database	35616633
Montanoa tomentosa	LOTUS Database	35616633
Periploca laevigata	LOTUS Database	35616633
Periploca sepium	LOTUS Database	35616633
Phyllanthus flexuosus	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Plecostachys serpyllifolia	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Pseudobrickellia brasiliensis	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Quercus glauca	Plant	KNApSAcK
Quercus myrsenaefolia	Plant	KNApSAcK
Quercus stenophylla Makino.	Plant	KNApSAcK
Rhododendron degronianum	LOTUS Database	35616633
Rhododendron formosanum	LOTUS Database	35616633
Rhus sylvestris	LOTUS Database	35616633
Salvia mellifera	Plant	KNApSAcK
Salvia staminea	Plant	KNApSAcK
Sambucus nigra	LOTUS Database	35616633
Saussurea elegans	LOTUS Database	35616633
Senecio crassissimus	LOTUS Database	35616633
Shorea longisperma	LOTUS Database	35616633
Shorea worthingtonii	LOTUS Database	35616633
Sphagneticola trilobata	LOTUS Database	35616633
Taraxacum formosanum	Plant	KNApSAcK
Taraxacum japonicum	LOTUS Database	35616633
Taraxacum mongolicum	LOTUS Database	35616633
Taraxacum platycarpum	LOTUS Database	35616633
Thevetia neriifolia	LOTUS Database	35616633
Tieghemella heckelii	LOTUS Database	35616633
Trachelospermum asiaticum	LOTUS Database	35616633
Viburnum furcatum	LOTUS Database	35616633
Viscum album	LOTUS Database	35616633
Viscum articulactum	Plant	KNApSAcK
Viscum articulatum	LOTUS Database	35616633
Viscum coloratum	Plant	KNApSAcK
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.03	ALOGPS
logP	7.84	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.06 m³·mol⁻¹	ChemAxon
Polarizability	58.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004093

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

345510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for beta-Amyrin acetate (NP0046357)

MOL for NP0046357 (beta-Amyrin acetate)

3D MOL for NP0046357 (beta-Amyrin acetate)

3D SDF for NP0046357 (beta-Amyrin acetate)

3D-SDF for NP0046357 (beta-Amyrin acetate)

PDB for NP0046357 (beta-Amyrin acetate)

3D PDB for NP0046357 (beta-Amyrin acetate)

SMILES for NP0046357 (beta-Amyrin acetate)

INCHI for NP0046357 (beta-Amyrin acetate)

Structure for NP0046357 (beta-Amyrin acetate)

3D Structure for NP0046357 (beta-Amyrin acetate)