NP-MRD: Showing NP-Card for (1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0236385)

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Record Information

Version

2.0

Created at

2022-09-06 19:16:31 UTC

Updated at

2022-09-06 19:16:32 UTC

NP-MRD ID

NP0236385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid

Description

(1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid is found in Lantana camara. Based on a literature review very few articles have been published on (1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221162D          

 42 47  0  0  1  0            999 V2000
    9.9516    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062221162D          

 42 47  0  0  1  0            999 V2000
    9.9516    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  1  0  0  0  0  0  0  0  0  0
    7.1559   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  1  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
    3.0599    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.5460    0.0000 C   0  0  2  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  2  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
  1  2  1  0  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@H](C)[C@H]2C3=CC(=O)[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/C35H50O7/c1-9-19(2)28(37)42-25-16-20(3)21(4)26-22-17-23(36)27-32(8,31(22,7)12-14-34(25,26)29(38)39)11-10-24-30(5,6)35(40)15-13-33(24,27)18-41-35/h9,17,20-21,24-27,40H,10-16,18H2,1-8H3,(H,38,39)/b19-9-/t20-,21+,24+,25-,26+,27+,31-,32-,33-,34-,35+/m1/s1

> <INCHI_KEY>
WQBROYJPEROJLE-JBVBHHCKSA-N

> <FORMULA>
C35H50O7

> <MOLECULAR_WEIGHT>
582.778

> <EXACT_MASS>
582.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.33344325143347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-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>
6.46297308833333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.684968953199474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.341760945453122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248794584472269

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
159.52960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.576   4.077   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      13.358  -0.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.222   0.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.299  -0.309   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  O   UNK     0       5.712   0.237   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.027   2.886   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.448   2.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.393   0.894   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.896   0.458   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.499   1.969   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.035   2.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.085   1.922   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.509   0.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.166   3.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.656   3.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.107   4.946   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.741   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.458   5.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.025   5.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.950   4.119   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.731   5.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.479   3.937   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.339   5.471   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.401   5.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.930   4.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.537   3.573   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.460   4.806   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.804   5.557   0.000  0.00  0.00           O+0
HETATM   42  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   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   33                                                  
CONECT   20   19   21   26   30                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   23   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   20   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   19   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   15   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   14    8   40                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-Hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate	Generator

Chemical Formula

C₃₅H₅₀O₇

Average Mass

582.7780 Da

Monoisotopic Mass

582.35565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@H](C)[C@H]2C3=CC(=O)[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/C35H50O7/c1-9-19(2)28(37)42-25-16-20(3)21(4)26-22-17-23(36)27-32(8,31(22,7)12-14-34(25,26)29(38)39)11-10-24-30(5,6)35(40)15-13-33(24,27)18-41-35/h9,17,20-21,24-27,40H,10-16,18H2,1-8H3,(H,38,39)/b19-9-/t20-,21+,24+,25-,26+,27+,31-,32-,33-,34-,35+/m1/s1

InChI Key

WQBROYJPEROJLE-JBVBHHCKSA-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

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
Cyclohexenone
Fatty acid ester
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Ketone
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

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

162824420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0236385)

MOL for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D MOL for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D SDF for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D-SDF for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

PDB for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D PDB for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

SMILES for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

INCHI for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

Structure for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D Structure for NP0236385 ((1r,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-3-oxo-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)