NP-MRD: Showing NP-Card for Taraxasterol acetate (NP0048346)

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Record Information

Version

2.0

Created at

2022-03-17 20:55:00 UTC

Updated at

2022-03-17 20:55:00 UTC

NP-MRD ID

NP0048346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taraxasterol acetate

Description

Taraxasterol acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Taraxasterol acetate is found in Achillea fragrantissima, Acmella radicans, Acourtia nana, Ageratina riparia, Ageratum corymbosum, Ancathia igniaria, Andryala pinnatifida, Antiphiona pinnatisecta, Artemisia monosperma, Asclepias glaucescens, Austrobrickellia patens, Bejaranoa balansae, Bejaranoa semistriata, Brickellia laciniata, Brickellia veronicifolia, Calostephane divaricata, Calotropis gigantea , Calotropis procera, Campanula patula, Centrapalus pauciflorus, Cichorium spinosum, Cirsium arvense, Cirsium japonicum , Cotula cinerea, Cratystylis conocephala, Cynara cardunculus, Dicoma anomala, Dittrichia viscosa, Echinops echinatus, Elateriospermum tapos, Encelia canescens, Eremanthus crotonoides, Eriocephalus kingesii, Eriocephalus scariosus, Eupatorium altissimum, Eupatorium cannabinum, Eupatorium fortunei, Eupatorium japonicum, Euphorbia granulata, Florestina tripteris, Forsythia viridissima, Goyazianthus tetrastichus, Haplocarpha lyrata, Hymenopappus scabiosaeus, Inula grantioides, Inula salsoloides, Ixeris chinensis, Ixeris japonica, Himalaiella deltoidea, Himalaiella heteromalla, Lactuca indica, Lactuca virosa, Leucheria gayana, Leucheria thermarum, Liatris microcephala, Liatris ohlingerae, Mikania micrantha, Montanoa leucantha, Montanoa speciosa, Montanoa tomentosa, Neurolaena lobata, Onopordum acanthium, Ophryosporus floribundus, Pegolettia retrofracta, Pegolettia senegalensis, Picris cyanocarpa, Picris hieracioides, Pleiotaxis rugosa, Pluchea sericea, Pterocaulon virgatum, Reichardia tingitana, Saussurea japonica, Scolymus hispanicus, Scorzonera cretica, Sonchus asper, Spinoliva ilicifolia, Tabernaemontana laeta, Tabernaemontana markgrafiana, Tamaulipa azurea, Taraxacum japonicum, Taraxacum officinale, Taraxacum platycarpum, Trichogonia salviaefolia, Tridax procumbens and Verbesina virginica. Taraxasterol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241218582D          

 34 38  0  0  0  0            999 V2000
    1.1255    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  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
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  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 02241218582D          

 34 38  0  0  0  0            999 V2000
    1.1255    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  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
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  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>
NP0048346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <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/h21,23-27H,1,10-19H2,2-9H3

> <INCHI_KEY>
SFEUTIOWNUGQMZ-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30294826337463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
7.889171891333334

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.05980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-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       2.101   4.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.973   3.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666   2.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.052   3.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.331  -0.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.434   1.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.203   1.793   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.768   1.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.589   2.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.664  -0.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.664   1.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.331   2.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.998   1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.101   0.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.768  -0.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.563   0.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.896  -0.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.768  -2.101   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.329   1.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.996   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.996   3.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.869   4.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.536   3.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.536   5.586   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.203  -2.511   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.434  -3.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.869  -2.409   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.099  -3.331   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.407  -1.076   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.869  -0.871   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.484   0.563   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.664  -5.586   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.996  -4.766   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.329  -5.586   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   13                                             
CONECT    4    3                                                            
CONECT    5    6   17   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9   16                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   20                                                  
CONECT   12   11   13   23                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17    5   16   18   25                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    1   12   22   24                                             
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   33                                                       
CONECT   29   30                                                            
CONECT   30    5   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Taraxasterol acetic acid	Generator
Urs-20(30)-en-3-ol acetate	MeSH
Taraxasteryl acetate	MeSH

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7541 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate

Traditional Name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl acetate

CAS Registry Number

6426-43-3

SMILES

CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

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/h21,23-27H,1,10-19H2,2-9H3

InChI Key

SFEUTIOWNUGQMZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achillea fragrantissima	LOTUS Database	35616633
Acmella radicans	LOTUS Database	35616633
Acourtia nana	LOTUS Database	35616633
Ageratina riparia	LOTUS Database	35616633
Ageratum corymbosum	LOTUS Database	35616633
Ancathia igniaria	LOTUS Database	35616633
Andryala pinnatifida	LOTUS Database	35616633
Antiphiona pinnatisecta	LOTUS Database	35616633
Arctium lappa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artemisia monosperma	LOTUS Database	35616633
Asclepias glaucescens	LOTUS Database	35616633
Austrobrickellia patens	LOTUS Database	35616633
Bejaranoa balansae	LOTUS Database	35616633
Bejaranoa semistriata	LOTUS Database	35616633
Brickellia laciniata	LOTUS Database	35616633
Brickellia veronicifolia	LOTUS Database	35616633
Calostephane divaricata	LOTUS Database	35616633
Calotropis gigantea	Plant	KNApSAcK
Calotropis procera	LOTUS Database	35616633
Campanula patula	LOTUS Database	35616633
Centrapalus pauciflorus	LOTUS Database	35616633
Cichorium spinosum	LOTUS Database	35616633
Cirsium arvense	LOTUS Database	35616633
Cirsium japonicum	Plant	KNApSAcK
Cotula cinerea	LOTUS Database	35616633
Cratystylis conocephala	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Dicoma anomala	LOTUS Database	35616633
Dittrichia viscosa	LOTUS Database	35616633
Echinops echinatus	LOTUS Database	35616633
Elateriospermum tapos	LOTUS Database	35616633
Encelia canescens	LOTUS Database	35616633
Eremanthus crotonoides	LOTUS Database	35616633
Eriocephalus kingesii	Plant	KNApSAcK
Eriocephalus scariosus	Plant	KNApSAcK
Eupatorium altissimum	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Eupatorium fortunei	LOTUS Database	35616633
Eupatorium japonicum	Plant	KNApSAcK
Euphorbia granulata	LOTUS Database	35616633
Florestina tripteris	LOTUS Database	35616633
Forsythia viridissima	LOTUS Database	35616633
Goyazianthus tetrastichus	LOTUS Database	35616633
Haplocarpha lyrata	LOTUS Database	35616633
Hymenopappus scabiosaeus	LOTUS Database	35616633
Inula grantioides	LOTUS Database	35616633
Inula salsoloides	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Ixeris japonica	LOTUS Database	35616633
Jurinea deltoidea	LOTUS Database	35616633
Jurinea heteromalla	LOTUS Database	35616633
Lactuca indica	LOTUS Database	35616633
Lactuca virosa	LOTUS Database	35616633
Leucheria gayana	LOTUS Database	35616633
Leucheria thermarum	LOTUS Database	35616633
Liatris microcephala	LOTUS Database	35616633
Liatris ohlingerae	LOTUS Database	35616633
Mikania micrantha	LOTUS Database	35616633
Montanoa leucantha	LOTUS Database	35616633
Montanoa speciosa	LOTUS Database	35616633
Montanoa tomentosa	LOTUS Database	35616633
Neurolaena lobata	LOTUS Database	35616633
Onopordum acanthium	LOTUS Database	35616633
Ophryosporus floribundus	Plant	KNApSAcK
Pegolettia retrofracta	LOTUS Database	35616633
Pegolettia senegalensis	LOTUS Database	35616633
Picris cyanocarpa	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Pleiotaxis rugosa	LOTUS Database	35616633
Pluchea sericea	LOTUS Database	35616633
Pterocaulon virgatum	LOTUS Database	35616633
Reichardia tingitana (L.) Roth	LOTUS Database	35616633
Saussurea japonica	LOTUS Database	35616633
Scolymus hispanicus	LOTUS Database	35616633
Scorzonera cretica	LOTUS Database	35616633
Sonchus asper	LOTUS Database	35616633
Spinoliva ilicifolia	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tabernaemontana markgrafiana	LOTUS Database	35616633
Tamaulipa azurea	LOTUS Database	35616633
Taraxacum japonicum	LOTUS Database	35616633
Taraxacum officinale	LOTUS Database	35616633
Taraxacum platycarpum	LOTUS Database	35616633
Trichogonia salviaefolia	Plant	KNApSAcK
Tridax procumbens	LOTUS Database	35616633
Verbesina virginica	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	6.42	ALOGPS
logP	7.89	ChemAxon
logS	-6.7	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	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.3 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

FDB014604

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

344468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taraxasterol acetate (NP0048346)

MOL for NP0048346 (Taraxasterol acetate)

3D MOL for NP0048346 (Taraxasterol acetate)

3D SDF for NP0048346 (Taraxasterol acetate)

3D-SDF for NP0048346 (Taraxasterol acetate)

PDB for NP0048346 (Taraxasterol acetate)

3D PDB for NP0048346 (Taraxasterol acetate)

SMILES for NP0048346 (Taraxasterol acetate)

INCHI for NP0048346 (Taraxasterol acetate)

Structure for NP0048346 (Taraxasterol acetate)

3D Structure for NP0048346 (Taraxasterol acetate)