NP-MRD: Showing NP-Card for Arjunolic acid (NP0047989)

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Record Information

Version

2.0

Created at

2022-03-17 20:49:15 UTC

Updated at

2026-02-28 05:56:36 UTC

NP-MRD ID

NP0047989

Natural Product DOI

https://doi.org/10.57994/0832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arjunolic acid

Description

Arjunolic acid, also known as arjunolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Arjunolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Arjunolic acid has been detected, but not quantified in, fruits and guava. Arjunolic acid is found in Actinidia chinensis, Aegiceras corniculatum, Akebia quinata, Akebia trifoliata, Anamirta cocculus, Anisomeles indica , Castanopsis fissa, Castanospermum australe, Centella asiatica, Cochlospermum tinctorium, Combretum fruticosum, Combretum molle , Combretum punctatum, Combretum quadrangulare , Cornus capitata, Cornus kousa, Cydonia oblonga, Durio kutejensis , Eriobotrya japonica, Eucalyptus perriniana, Eugenia crebrinervis, Eugenia gustavioides, Eugenia sandwicensis, Hedyotis lawsoniae, Ilex cornuta, Isodon japonicus, Juglans regia, Leandra chaetodon, Lophostemon confertus, Medicago arabica, Medicago arborea, Medicago hybrida, Medicago polymorpha , Medicago sativa , Medicago truncatula, Miconia dolichorrhyncha, Morella esculenta, Morella rubra, Mosla dianthera, Musanga cecropioides, Mussaenda pubescens , Myrianthus arboreus, Myrianthus libericus, Myrica gale, Photinia serratifolia, Phytolacca dodecandra, Picrorhiza kurrooa, Plumeria rubra, Premna microphylla, Prunella vulgaris, Rhabdodendron amazonicum, Rhabdodendron macrophyllum, Rosa laevigata, Salvia virgata, Siphoneugena densiflora, Stachyurus himalaicus, Symplocos lancifolia, Syzygium gustavioides, Syzygium samarangense, Syzygium sandwicense, Terminalia alata, Terminalia arjuna , Terminalia chebula, Terminalia complanata, Terminalia conferta, Terminalia fagifolia, Terminalia glabrescens, Ulmus pumila and Ulmus pumila L. . This could make arjunolic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215512D          

 35 39  0  0  0  0            999 V2000
   -3.5727   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END


  Mrv0541 02241215512D          

 35 39  0  0  0  0            999 V2000
   -3.5727   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
RWNHLTKFBKYDOJ-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.09196857085332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
5.13

> <JCHEM_LOGP>
4.239158669666668

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907295535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259191906819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.7607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      -6.669  -3.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -2.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.817   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.669  -0.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.000  -0.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -0.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668   0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001  -0.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001  -2.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333  -3.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.000  -3.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.012  -4.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333   1.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.001   2.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   2.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   3.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   2.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.000   1.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.000  -0.047   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333  -1.587   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.991  -4.308   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.464  -5.753   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.012   5.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.000   4.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.990   5.753   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.817   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   0.722   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.669   1.492   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.769  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11   14                                             
CONECT    7    6                                                            
CONECT    8    9   14   25   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    2   11   13   27                                             
CONECT   13   12                                                            
CONECT   14    6    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   30                                                       
CONECT   20   21   30                                                       
CONECT   21   20   22                                                       
CONECT   22   18   21   23   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    8   17   24   26                                             
CONECT   26   25                                                            
CONECT   27   12   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   20   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33                                                            
CONECT   35    8                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Arjunolate	Generator
2,3,23-Trihydroxyolean-12-en-28-Oic acid	HMDB
10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
Arjunolic acid	MeSH

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.6991 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

465-00-9

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

InChI Key

RWNHLTKFBKYDOJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	[email protected]	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	[email protected]	Not Available	Not Available	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, C5D5deposition_typeN, simulated)	Not Available	Not Available	Not Available	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Aegiceras corniculatum	LOTUS Database	35616633
Akebia quinata	LOTUS Database	35616633
Akebia trifoliata	LOTUS Database	35616633
Anamirta cocculus	LOTUS Database	35616633
Anisomeles Anisomeles indica	Plant	KNApSAcK
Bixa orellana		Not Available
Castanopsis fissa	LOTUS Database	35616633
Castanospermum australe	LOTUS Database	35616633
Centella asiatica	LOTUS Database	35616633
Cochlospermum tinctorium	LOTUS Database	35616633
Combretum fruticosum	LOTUS Database	35616633
Combretum molle	Plant	KNApSAcK
Combretum punctatum	LOTUS Database	35616633
Combretum quadrangulare	Plant	KNApSAcK
Cornus capitata	LOTUS Database	35616633
Cornus kousa	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Durio kutejensis	Plant	KNApSAcK
Eriobotrya japonica	LOTUS Database	35616633
Eucalyptus perriniana	LOTUS Database	35616633
Eugenia crebrinervis	Plant	KNApSAcK
Eugenia gustavioides	Plant	KNApSAcK
Eugenia sandwicensis	Plant	KNApSAcK
Hedyotis lawsoniae	LOTUS Database	35616633
Ilex cornuta	LOTUS Database	35616633
Isodon japonicus	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Leandra chaetodon	LOTUS Database	35616633
Lophostemon confertus	LOTUS Database	35616633
Medicago arabica	Plant	KNApSAcK
Medicago arborea	Plant	KNApSAcK
Medicago hybrida	Plant	KNApSAcK
Medicago polymorpha	Plant	KNApSAcK
Medicago sativa	Plant	KNApSAcK
Medicago truncatula	Plant	KNApSAcK
Miconia dolichorrhyncha	LOTUS Database	35616633
Morella esculenta	LOTUS Database	35616633
Morella rubra	LOTUS Database	35616633
Mosla dianthera	LOTUS Database	35616633
Musanga cecropioides	LOTUS Database	35616633
Mussaenda pubescens	Plant	KNApSAcK
Myrianthus arboreus	LOTUS Database	35616633
Myrianthus libericus	LOTUS Database	35616633
Myrica gale	LOTUS Database	35616633
Photinia serratifolia	LOTUS Database	35616633
Phytolacca dodecandra	LOTUS Database	35616633
Picrorhiza kurrooa	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Premna microphylla	LOTUS Database	35616633
Prunella vulgaris	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rhabdodendron amazonicum	LOTUS Database	35616633
Rhabdodendron macrophyllum	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Siphoneugena densiflora	LOTUS Database	35616633
Stachyurus himalaicus	LOTUS Database	35616633
Symplocos lancifolia	LOTUS Database	35616633
Syzygium gustavioides	LOTUS Database	35616633
Syzygium samarangense	LOTUS Database	35616633
Syzygium sandwicense	LOTUS Database	35616633
Terminalia alata	LOTUS Database	35616633
Terminalia arjuna	Plant	KNApSAcK
Terminalia chebula	LOTUS Database	35616633
Terminalia complanata	LOTUS Database	35616633
Terminalia conferta	Plant	KNApSAcK
Terminalia fagifolia	Plant	KNApSAcK
Terminalia glabrescens	LOTUS Database	35616633
Ulmus pumila	LOTUS Database	35616633
Ulmus pumila L.	Plant	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
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
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	5.13	ALOGPS
logP	4.24	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.76 m³·mol⁻¹	ChemAxon
Polarizability	57.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034502

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012998

KNApSAcK ID

C00029724

Chemspider ID

4478298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arjunolic acid (NP0047989)

MOL for NP0047989 (Arjunolic acid)

3D MOL for NP0047989 (Arjunolic acid)

3D SDF for NP0047989 (Arjunolic acid)

3D-SDF for NP0047989 (Arjunolic acid)

PDB for NP0047989 (Arjunolic acid)

3D PDB for NP0047989 (Arjunolic acid)

SMILES for NP0047989 (Arjunolic acid)

INCHI for NP0047989 (Arjunolic acid)

Structure for NP0047989 (Arjunolic acid)

3D Structure for NP0047989 (Arjunolic acid)