NP-MRD: Showing NP-Card for Campesteryl caffeate (NP0084516)

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Record Information

Version

2.0

Created at

2022-04-29 05:14:07 UTC

Updated at

2022-04-29 05:14:07 UTC

NP-MRD ID

NP0084516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Campesteryl caffeate

Description

Campesteryl caffeate is found in Phalaris canariensis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207142D          

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M  END


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   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7411   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -2.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8890   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   -3.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2018   -0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.7296    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 18 32  1  1  0  0  0
 18 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  6  0  0  0
 17 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 12 43  1  0  0  0  0
 10 44  2  0  0  0  0
  7 45  2  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](C)CC[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-23(2)24(3)7-8-25(4)30-13-14-31-29-12-11-27-22-28(17-19-36(27,5)32(29)18-20-37(30,31)6)41-35(40)16-10-26-9-15-33(38)34(39)21-26/h9-11,15-16,21,23-25,28-32,38-39H,7-8,12-14,17-20,22H2,1-6H3/b16-10+/t24-,25-,28+,29+,30-,31+,32+,36+,37-/m1/s1

> <INCHI_KEY>
ZXDDRZYEBDQKAY-SAVIRZQKSA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.835

> <EXACT_MASS>
562.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9964439787861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
9.82666820166667

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612465812498279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208620714002599

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760806048396

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
168.69459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -5.746  -2.268   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.754  -1.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.277   0.357   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.793   0.629   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.284   1.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.768   1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.245  -0.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      14.450  -2.284   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.303  -5.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.354  -4.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.879  -4.585   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.459  -3.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.824  -5.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.350  -5.590   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.244  -7.227   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      10.506   0.319   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.883  -2.353   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.843  -0.634   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.833  -3.624   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.238  -1.362   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37   38                                             
CONECT   18   17   19   32   33                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18                                                            
CONECT   33   18   21   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   38                                                       
CONECT   37   17                                                            
CONECT   38   17   36   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   14   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   12                                                       
CONECT   44   10                                                            
CONECT   45    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₄

Average Mass

562.8350 Da

Monoisotopic Mass

562.40221 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](C)CC[C@@H](C)C(C)C

InChI Identifier

InChI=1S/C37H54O4/c1-23(2)24(3)7-8-25(4)30-13-14-31-29-12-11-27-22-28(17-19-36(27,5)32(29)18-20-37(30,31)6)41-35(40)16-10-26-9-15-33(38)34(39)21-26/h9-11,15-16,21,23-25,28-32,38-39H,7-8,12-14,17-20,22H2,1-6H3/b16-10+/t24-,25-,28+,29+,30-,31+,32+,36+,37-/m1/s1

InChI Key

ZXDDRZYEBDQKAY-SAVIRZQKSA-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
Phalaris canariensis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	7.93	ALOGPS
logP	9.83	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.69 m³·mol⁻¹	ChemAxon
Polarizability	70 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

Not Available

References

General References

Not Available

Showing NP-Card for Campesteryl caffeate (NP0084516)

MOL for NP0084516 (Campesteryl caffeate)

3D MOL for NP0084516 (Campesteryl caffeate)

3D SDF for NP0084516 (Campesteryl caffeate)

3D-SDF for NP0084516 (Campesteryl caffeate)

PDB for NP0084516 (Campesteryl caffeate)

3D PDB for NP0084516 (Campesteryl caffeate)

SMILES for NP0084516 (Campesteryl caffeate)

INCHI for NP0084516 (Campesteryl caffeate)

Structure for NP0084516 (Campesteryl caffeate)

3D Structure for NP0084516 (Campesteryl caffeate)