NP-MRD: Showing NP-Card for (1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0315061)

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Record Information

Version

2.0

Created at

2022-09-11 13:30:24 UTC

Updated at

2022-09-11 13:30:24 UTC

NP-MRD ID

NP0315061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid

Description

Camaric acid, also known as camarate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid is found in Lantana camara, Lantana cujabensis, Lippia turbinata and Tilesia baccata. (1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid was first documented in 2008 (PMID: 18816515). Based on a literature review a small amount of articles have been published on Camaric acid (PMID: 33848915) (PMID: 30675937) (PMID: 24827681).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215302D          

 41 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112215302D          

 41 46  0  0  1  0            999 V2000
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    9.6266    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383    1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8674    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3829    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8175    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0185    1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3883    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1415    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    2.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4674    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6748    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    3.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@]6(O)CC[C@]45CO6)[C@]3(C)CC[C@@]12C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26?,31-,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
RSKOPEQHBSFOLQ-YJWOQFLISA-N

> <FORMULA>
C35H52O6

> <MOLECULAR_WEIGHT>
568.795

> <EXACT_MASS>
568.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.66605136567799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(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_LOGP>
7.039506508999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.685010459713213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.462342164175658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248776436297578

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
158.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(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                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      18.892   6.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.970   5.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.440   5.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.834   7.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.518   4.441   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.125   3.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.989   4.624   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.066   3.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.673   1.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.751   0.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.126   0.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.306  -0.733   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.222   0.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.615   2.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.086   2.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.163   1.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.634   1.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.027   2.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.448   2.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.393   0.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.896   0.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.499   1.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.035   2.105   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.085   1.922   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.509   0.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.166   3.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.656   3.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.107   4.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.741   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.458   5.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.025   5.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.950   4.119   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.731   5.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.479   3.937   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.339   5.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.401   5.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.930   4.988   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.537   3.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.460   4.806   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.804   5.557   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.853   6.221   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   25   29                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   22   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   18   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   15   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    8   14   39                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
Camarate	Generator

Chemical Formula

C₃₅H₅₂O₆

Average Mass

568.7950 Da

Monoisotopic Mass

568.37639 Da

IUPAC Name

(1S,2R,6R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(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

(1S,2R,6R,11S,14S,15R,18S,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(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

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@]6(O)CC[C@]45CO6)[C@]3(C)CC[C@@]12C(O)=O

InChI Identifier

InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26?,31-,32-,33-,34+,35+/m1/s1

InChI Key

RSKOPEQHBSFOLQ-YJWOQFLISA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lantana cujabensis	LOTUS Database	35616633
Lippia turbinata	LOTUS Database	35616633
Tilesia baccata	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
Fatty acid ester
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
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	7.04	ChemAxon
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	158.81 m³·mol⁻¹	ChemAxon
Polarizability	64.67 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

C00031646

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Camarate

METLIN ID

Not Available

PubChem Compound

129316669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Delgado-Altamirano R, Garcia-Aguilera ME, Delgado-Dominguez J, Becker I, Rodriguez de San Miguel E, Rojas-Molina A, Esturau-Escofet N: (1)H NMR profiling and chemometric analysis as an approach to predict the leishmanicidal activity of dichloromethane extracts from Lantana camara (L.). J Pharm Biomed Anal. 2021 May 30;199:114060. doi: 10.1016/j.jpba.2021.114060. Epub 2021 Apr 3. [PubMed:33848915 ]
Delgado-Altamirano R, Rojas A, Esturau-Escofet N: (1) H and (13) C NMR reassignment of some chemical shifts of lantanilic acid and camaric acid. Magn Reson Chem. 2019 Jun;57(6):320-325. doi: 10.1002/mrc.4839. Epub 2019 Feb 19. [PubMed:30675937 ]
Begum S, Ayub A, Qamar Zehra S, Shaheen Siddiqui B, Iqbal Choudhary M, Samreen: Leishmanicidal Triterpenes from Lantana camara. Chem Biodivers. 2014 May;11(5):709-18. doi: 10.1002/cbdv.201300151. [PubMed:24827681 ]
Begum S, Zehra SQ, Siddiqui BS, Fayyaz S, Ramzan M: Pentacyclic triterpenoids from the aerial parts of Lantana camara and their nematicidal activity. Chem Biodivers. 2008 Sep;5(9):1856-66. doi: 10.1002/cbdv.200890173. [PubMed:18816515 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0315061)

MOL for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D MOL for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D SDF for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D-SDF for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

PDB for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D PDB for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

SMILES for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

INCHI for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

Structure for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D Structure for NP0315061 ((1s,2r,6r,11s,14s,15r,18s,20s)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)