NP-MRD: Showing NP-Card for alpha-Amyrin acetate (NP0048564)

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Record Information

Version

2.0

Created at

2022-03-17 20:58:27 UTC

Updated at

2022-03-17 20:58:27 UTC

NP-MRD ID

NP0048564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Amyrin acetate

Description

Alpha-Amyrin acetate, also known as a-amyrin acetic acid or -amyrenyl acetate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Alpha-Amyrin acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, alpha-Amyrin acetate has been detected, but not quantified in, mugworts. alpha-Amyrin acetate is found in Achillea millefolium, Alstonia scholaris, Apocynum androsaemifolium, Arundo donax, Baccharoides anthelmintica, Bursera penicillata, Centaurea benedicta, Cirsium palustre, Cynanchum formosanum, Cynara cardunculus, Diploknema butyracea, Eriolaena hookeriana, Eupatorium perfoliatum, Euphorbia milli, Ficus pandurata, Ficus sarmentosa, Glehnia littoralis, Hoya australis, Ixeris chinensis, Kalanchoe pinnata, Lactuca indica, Lasiocephalus ovatus, Leontodon filii, Madhuca longifolia, Manilkara kauki, Marsdenia sinensis, Morus alba, Morus cathayana, Nerium oleander , Picris hieracioides, Pleocarphus revolutus, Quercus glauca, Rhododendron degronianum, Salvia candidissima, Salvia cyanescens, Salvia glutinosa, Salvia multicaulis, Sambucus nigra, Solidago canadensis, Taraxacum japonicum, Taraxacum platycarpum, Thevetia neriifolia, Viscum coloratum and Zea mays. This could make alpha-amyrin acetate a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217112D          

 34 38  0  0  0  0            999 V2000
   -0.3822   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END


  Mrv0541 02241217112D          

 34 38  0  0  0  0            999 V2000
   -0.3822   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3

> <INCHI_KEY>
UDXDFWBZZQHDRO-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.50863723766925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-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>
7.61

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.32

> <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>
141.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-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      -0.713  -3.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.606  -3.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953  -3.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.979  -1.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.992  -1.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.645  -1.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.326  -0.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.298  -2.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.662  -0.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.688  -1.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.007  -0.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.354  -1.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.382  -3.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.727  -3.902   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.659  -0.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.685   0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.032   1.369   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.352   0.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.699   1.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.725   2.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.405   3.653   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.069  -5.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.061  -3.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.088  -5.147   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.100   5.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.072   3.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.393   2.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.365   1.274   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.018   0.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.340  -0.263   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.748  -3.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.049  -3.111   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.393  -3.858   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.023  -1.572   0.000  0.00  0.00           C+0
CONECT    1    2   10   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   31                                             
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   32                                                       
CONECT   15    4   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   13   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    5   19   28   30                                             
CONECT   30   29                                                            
CONECT   31    4                                                            
CONECT   32   14   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
a-Amyrin acetate	Generator
a-Amyrin acetic acid	Generator
alpha-Amyrin acetic acid	Generator
Α-amyrin acetate	Generator
Α-amyrin acetic acid	Generator
-Amyrenyl acetate	HMDB
Acetate(3beta)-urs-12-en-3-ol	HMDB
alpha	HMDB
Amyrin acetate	HMDB
Urs-12-en-3beta-ol, acetate	HMDB
beta-Amyrin acetate	HMDB
4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetic acid	Generator
alpha-Amyrin acetate	MeSH
(3beta)-Olean-12-en-3-yl acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7541 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

4,4,6a,6b,8a,11,12,14b-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,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

863-76-3

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C

InChI Identifier

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3

InChI Key

UDXDFWBZZQHDRO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achillea millefolium	LOTUS Database	35616633
Alstonia Alstonia scholaris	LOTUS Database	35616633
Apocynum androsaemifolium	LOTUS Database	35616633
Artemisia vulgaris	FooDB	KNAPSACK
Arundo donax	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Bursera penicillata	LOTUS Database	35616633
Centaurea benedicta	LOTUS Database	35616633
Cirsium palustre	LOTUS Database	35616633
Cynanchum formosanum	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Diploknema butyracea	LOTUS Database	35616633
Eriolaena hookeriana	Plant	KNApSAcK
Eupatorium perfoliatum	LOTUS Database	35616633
Euphorbia milli	Plant	KNApSAcK
Ficus pandurata	LOTUS Database	35616633
Ficus sarmentosa	LOTUS Database	35616633
Glehnia littoralis	LOTUS Database	35616633
Hoya australis	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Lactuca indica	LOTUS Database	35616633
Lasiocephalus ovatus	LOTUS Database	35616633
Leontodon filii	LOTUS Database	35616633
Madhuca longifolia	LOTUS Database	35616633
Manilkara kauki	LOTUS Database	35616633
Marsdenia sinensis	Plant	KNApSAcK
Morus alba	LOTUS Database	35616633
Morus cathayana	Plant	KNApSAcK
Nerium oleander	Plant	KNApSAcK
Picris hieracioides	LOTUS Database	35616633
Pleocarphus revolutus	LOTUS Database	35616633
Quercus glauca	LOTUS Database	35616633
Rhododendron degronianum	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia cyanescens	LOTUS Database	35616633
Salvia glutinosa	LOTUS Database	35616633
Salvia multicaulis	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Taraxacum japonicum	LOTUS Database	35616633
Taraxacum platycarpum	LOTUS Database	35616633
Thevetia neriifolia	LOTUS Database	35616633
Viscum coloratum	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	7.61	ALOGPS
logP	7.83	ChemAxon
logS	-7.3	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	141.13 m³·mol⁻¹	ChemAxon
Polarizability	58.51 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

HMDB0036658

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015584

KNApSAcK ID

C00036709

Chemspider ID

259299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

293754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for alpha-Amyrin acetate (NP0048564)

MOL for NP0048564 (alpha-Amyrin acetate)

3D MOL for NP0048564 (alpha-Amyrin acetate)

3D SDF for NP0048564 (alpha-Amyrin acetate)

3D-SDF for NP0048564 (alpha-Amyrin acetate)

PDB for NP0048564 (alpha-Amyrin acetate)

3D PDB for NP0048564 (alpha-Amyrin acetate)

SMILES for NP0048564 (alpha-Amyrin acetate)

INCHI for NP0048564 (alpha-Amyrin acetate)

Structure for NP0048564 (alpha-Amyrin acetate)

3D Structure for NP0048564 (alpha-Amyrin acetate)