NP-MRD: Showing NP-Card for beta-Amyrin palmitate (NP0047025)

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Record Information

Version

2.0

Created at

2022-03-17 20:33:23 UTC

Updated at

2022-03-17 20:33:24 UTC

NP-MRD ID

NP0047025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-Amyrin palmitate

Description

Beta-Amyrin palmitate, also known as b-amyrin palmitic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. beta-Amyrin palmitate is found in Balanophora fungosa, Brachylaena ramiflora, Brachylaena ramiflora var. ramiflora, Celastrus hypoleucus, Elateriospermum tapos, Tabernaemontana divaricata, Erythroxylum passerinum, Haloxylon salicornicum, Lobelia inflata and Sambucus canadensis . Beta-Amyrin palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223322D          

 48 52  0  0  0  0            999 V2000
    7.5002    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2135   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9282   -2.0614    0.0000 C   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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END


  Mrv0541 02241223322D          

 48 52  0  0  0  0            999 V2000
    7.5002    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2135   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9282   -2.0614    0.0000 C   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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047025

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3

> <INCHI_KEY>
VFSRKCNYYCXRGI-UHFFFAOYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00995013726859

> <JCHEM_BIOAVAILABILITY>
0

> <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 hexadecanoate

> <ALOGPS_LOGP>
10.93

> <JCHEM_LOGP>
14.324194736666666

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.49869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-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 hexadecanoate

> <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  C   UNK     0      14.000   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.000   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.666   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.333   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.333  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.666   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.666   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.332   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.666   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.332  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.000  -1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.666  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.666  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.333  -3.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.001  -3.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.667  -3.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.668  -3.848   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.002  -3.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.002  -1.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.667  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.345  -5.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.336  -3.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.323  -5.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.344   5.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.332   3.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.322   5.028   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.102  -2.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334  -3.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.000  -3.848   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.334  -1.539   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.668  -3.079   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.663  -3.848   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.995  -3.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.326  -3.848   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.660  -3.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.994  -3.848   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.328  -3.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.662  -3.848   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.996  -3.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.330  -3.848   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.664  -3.079   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.998  -3.848   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.332  -3.079   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.666  -3.848   0.000  0.00  0.00           C+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   35                                                       
CONECT   34   32                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
b-Amyrin palmitate	Generator
b-Amyrin palmitic acid	Generator
beta-Amyrin palmitic acid	Generator
Β-amyrin palmitate	Generator
Β-amyrin palmitic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Mass

665.1262 Da

Monoisotopic Mass

664.61583 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 hexadecanoate

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 hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3

InChI Key

VFSRKCNYYCXRGI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Balanophora fungosa	LOTUS Database	35616633
Brachylaena ramiflora	LOTUS Database	35616633
Brachylaena ramiflora var. ramiflora	Plant	KNApSAcK
Celastrus hypoleucus	LOTUS Database	35616633
Elateriospermum tapos	LOTUS Database	35616633
Ervatamia coronaria	LOTUS Database	35616633
Erythroxylum passerinum	Plant	KNApSAcK
Haloxylon salicornicum	LOTUS Database	35616633
Lobelia inflata	LOTUS Database	35616633
Sambucus canadensis	Plant	KNApSAcK
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
Fatty acid ester
Fatty acyl
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	10.93	ALOGPS
logP	14.32	ChemAxon
logS	-7.7	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	16	ChemAxon
Refractivity	205.5 m³·mol⁻¹	ChemAxon
Polarizability	89.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB007028

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

13915598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for beta-Amyrin palmitate (NP0047025)

MOL for NP0047025 (beta-Amyrin palmitate)

3D MOL for NP0047025 (beta-Amyrin palmitate)

3D SDF for NP0047025 (beta-Amyrin palmitate)

3D-SDF for NP0047025 (beta-Amyrin palmitate)

PDB for NP0047025 (beta-Amyrin palmitate)

3D PDB for NP0047025 (beta-Amyrin palmitate)

SMILES for NP0047025 (beta-Amyrin palmitate)

INCHI for NP0047025 (beta-Amyrin palmitate)

Structure for NP0047025 (beta-Amyrin palmitate)

3D Structure for NP0047025 (beta-Amyrin palmitate)