NP-MRD: Showing NP-Card for (+)-Camaryolic acid (NP0072000)

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Record Information

Version

2.0

Created at

2022-04-28 17:23:18 UTC

Updated at

2022-04-28 17:23:18 UTC

NP-MRD ID

NP0072000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Camaryolic acid

Description

Ursangilic acid, also known as ursangilate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Camaryolic acid is found in Lantana camara. Based on a literature review very few articles have been published on Ursangilic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219232D          

 42 47  0  0  1  0            999 V2000
   -0.1512    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0362   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -0.1845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3542    0.6465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7462    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    0.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6740   -0.1727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2766   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -0.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8492    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1408    0.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7878   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    0.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3160    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.5201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0244    1.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5551    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    0.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.9092    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  6  0  0  0
 19 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  6  0  0  0
  8 36  1  1  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282219232D          

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    2.6740   -0.1727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2766   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -0.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8492    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1408    0.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7878   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    0.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3160    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.5201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0244    1.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5551    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    0.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.9092    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  6  0  0  0
 19 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  6  0  0  0
  8 36  1  1  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12CC[C@@]3(CO1)[C@@H](CC[C@]1(C)[C@@H]3CC=C3[C@@H]4[C@@H](C)[C@H](C)C[C@@H](OC(=O)C(\C)=C/C)[C@@]4(CC[C@@]13C)C(O)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O6/c1-10-21(2)29(37)42-27-19-22(3)23(4)28-24-11-12-26-33(8,32(24,7)15-17-35(27,28)30(38)39)14-13-25-31(5,6)36(40-9)18-16-34(25,26)20-41-36/h10-11,22-23,25-28H,12-20H2,1-9H3,(H,38,39)/b21-10-/t22-,23+,25+,26+,27-,28+,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
VXRPFQZOVJGGIP-WWKNIMCJSA-N

> <FORMULA>
C36H54O6

> <MOLECULAR_WEIGHT>
582.822

> <EXACT_MASS>
582.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02302609223806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
7.669604988999999

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.46220714479318

> <JCHEM_PKA_STRONGEST_BASIC>
-4.028374311729783

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
163.6368

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.282   2.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.100   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.068  -0.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.765  -0.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.528   1.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.393   2.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.115   0.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.991  -0.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.250  -1.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.664  -1.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.526  -0.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.185   1.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.309   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.774   2.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.720   1.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.596   0.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.937  -1.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.402  -1.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.131   0.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.790   1.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.914   2.838   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.379   2.712   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.503   3.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.573   4.230   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.007  -1.087   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.542  -0.962   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.201   0.430   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.418  -2.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.953  -2.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.612  -0.711   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.759  -3.621   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.472  -1.213   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.813  -2.605   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.788  -2.014   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.867  -1.589   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.401  -1.807   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.147   1.520   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.221   0.535   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.053  -1.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.309  -2.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.629   0.465   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.552   1.697   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   38   41                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   37                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   36                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   35                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   15   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   16   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   11                                                            
CONECT   36    8                                                            
CONECT   37    5   38                                                       
CONECT   38   37    2                                                       
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    2   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
Ursangilate	Generator

Chemical Formula

C₃₆H₅₄O₆

Average Mass

582.8220 Da

Monoisotopic Mass

582.39204 Da

IUPAC Name

(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@]12CC[C@@]3(CO1)[C@@H](CC[C@]1(C)[C@@H]3CC=C3[C@@H]4[C@@H](C)[C@H](C)C[C@@H](OC(=O)C(\C)=C/C)[C@@]4(CC[C@@]13C)C(O)=O)C2(C)C

InChI Identifier

InChI=1S/C36H54O6/c1-10-21(2)29(37)42-27-19-22(3)23(4)28-24-11-12-26-33(8,32(24,7)15-17-35(27,28)30(38)39)14-13-25-31(5,6)36(40-9)18-16-34(25,26)20-41-36/h10-11,22-23,25-28H,12-20H2,1-9H3,(H,38,39)/b21-10-/t22-,23+,25+,26+,27-,28+,32-,33-,34-,35-,36+/m1/s1

InChI Key

VXRPFQZOVJGGIP-WWKNIMCJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lantana camara	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
Naphthopyran
Naphthalene
Ketal
Fatty acid ester
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	6.51	ALOGPS
logP	7.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.64 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

101685137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Camaryolic acid (NP0072000)

MOL for NP0072000 ((+)-Camaryolic acid)

3D MOL for NP0072000 ((+)-Camaryolic acid)

3D SDF for NP0072000 ((+)-Camaryolic acid)

3D-SDF for NP0072000 ((+)-Camaryolic acid)

PDB for NP0072000 ((+)-Camaryolic acid)

3D PDB for NP0072000 ((+)-Camaryolic acid)

SMILES for NP0072000 ((+)-Camaryolic acid)

INCHI for NP0072000 ((+)-Camaryolic acid)

Structure for NP0072000 ((+)-Camaryolic acid)

3D Structure for NP0072000 ((+)-Camaryolic acid)