NP-MRD: Showing NP-Card for Acetylursolic acid (NP0048415)

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Record Information

Version

2.0

Created at

2022-03-17 20:56:07 UTC

Updated at

2022-03-17 20:56:07 UTC

NP-MRD ID

NP0048415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acetylursolic acid

Description

Acetylursolic acid, also known as acetylursolate or ursolic acid acetate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Acetylursolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Acetylursolic acid is found, on average, in the highest concentration within rosemaries. Acetylursolic acid has also been detected, but not quantified in, several different foods, such as common sages, common verbena, japanese persimmons, and tea. Acetylursolic acid is found in Actinidia polygama, Alchornea laxiflora, Anaphalis margaritacea, Chaenomeles speciosa, Diospyros maritima, Ficus microcarpa, Garcinia lateriflora, Helichrysum stoechas, Ilex affinis, Incarvillea arguta, Ixora coccinea, Lavandula angustifolia, Morella rubra, Pachycentria formosana, Pieris formosa, Pieris japonica, Sanguisorba alpina, Scaevola floribunda, Sideritis kuegleriana, Syncarpia glomulifera, Tripterygium hypoglaucum and Vatica affinis. This could make acetylursolic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308502D          

 36 40  0  0  0  0            999 V2000
    7.1144    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END


  Mrv0541 05061308502D          

 36 40  0  0  0  0            999 V2000
    7.1144    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048415

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

> <INCHI_KEY>
PHFUCJXOLZAQNH-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.3274729037979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421943419

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778164407531

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.84949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.280   7.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.613   6.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.057  -1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.268  -2.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.288  -2.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.612   2.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.613   0.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.340   2.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.279   4.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.945   3.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.614   5.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.945  -1.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.944   0.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.278   1.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.279  -0.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.614   4.055   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.946   0.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.280   1.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.280   6.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.946   5.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.277  -0.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.613   3.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.612  -0.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.945   1.745   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.944  -0.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.946   4.055   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.614   2.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.278  -1.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.612   0.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.613   1.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.279   0.975   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.280   3.285   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.277   0.975   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.614   0.975   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.947   3.285   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.611  -1.335   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   10   22                                                       
CONECT   10    9   24                                                       
CONECT   11   16   19                                                       
CONECT   12   15   23                                                       
CONECT   13   14   25                                                       
CONECT   14   13   29                                                       
CONECT   15   12   31                                                       
CONECT   16   11   32                                                       
CONECT   17   18   30                                                       
CONECT   18   17   32                                                       
CONECT   19    1   11   20                                                  
CONECT   20    2   19   26                                                  
CONECT   21    3   33   36                                                  
CONECT   22    9   26   30                                                  
CONECT   23   12   28   29                                                  
CONECT   24   10   29   31                                                  
CONECT   25   13   28   36                                                  
CONECT   26   20   22   32                                                  
CONECT   27   32   34   35                                                  
CONECT   28    4    5   23   25                                             
CONECT   29    6   14   23   24                                             
CONECT   30    7   17   22   31                                             
CONECT   31    8   15   24   30                                             
CONECT   32   16   18   26   27                                             
CONECT   33   21                                                            
CONECT   34   27                                                            
CONECT   35   27                                                            
CONECT   36   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
Acetylursolate	Generator
3-(Acetyloxy)-(3beta)-urs-12-en-28-Oic acid	HMDB
Acetyl ursolic acid	HMDB
Ursolic acid acetate	HMDB
Ursolic acid deriv.	HMDB
10-(Acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7370 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

7372-30-7

SMILES

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

InChI Identifier

InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

InChI Key

PHFUCJXOLZAQNH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia polygama	LOTUS Database	35616633
Alchornea laxiflora	LOTUS Database	35616633
Anaphalis margaritacea	LOTUS Database	35616633
Chaenomeles speciosa	LOTUS Database	35616633
Diospyros kaki	FooDB	KNAPSACK
Diospyros maritima	LOTUS Database	35616633
Ficus microcarpa	LOTUS Database	35616633
Garcinia lateriflora	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Ilex affinis	LOTUS Database	35616633
Incarvillea arguta	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Lavandula angustifolia	LOTUS Database	35616633
Morella rubra	LOTUS Database	35616633
Pachycentria formosana	LOTUS Database	35616633
Pieris formosa	LOTUS Database	35616633
Pieris japonica	LOTUS Database	35616633
Salvia officinalis	FooDB	KNAPSACK
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sanguisorba alpina	LOTUS Database	35616633
Scaevola floribunda	LOTUS Database	35616633
Sideritis kuegleriana	LOTUS Database	35616633
Syncarpia glomulifera	LOTUS Database	35616633
Tripterygium hypoglaucum	LOTUS Database	35616633
Vatica affinis	LOTUS Database	35616633
Verbena officinalis	FooDB	KNAPSACK

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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
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	6.84	ALOGPS
logP	7.02	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	59.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036008

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014823

KNApSAcK ID

C00029633

Chemspider ID

538083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

619164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acetylursolic acid (NP0048415)

MOL for NP0048415 (Acetylursolic acid)

3D MOL for NP0048415 (Acetylursolic acid)

3D SDF for NP0048415 (Acetylursolic acid)

3D-SDF for NP0048415 (Acetylursolic acid)

PDB for NP0048415 (Acetylursolic acid)

3D PDB for NP0048415 (Acetylursolic acid)

SMILES for NP0048415 (Acetylursolic acid)

INCHI for NP0048415 (Acetylursolic acid)

Structure for NP0048415 (Acetylursolic acid)

3D Structure for NP0048415 (Acetylursolic acid)