NP-MRD: Showing NP-Card for (1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate (NP0230237)

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Record Information

Version

2.0

Created at

2022-09-06 10:37:31 UTC

Updated at

2022-09-06 10:37:31 UTC

NP-MRD ID

NP0230237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate

Description

CHEMBL1096218 belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. Based on a literature review very few articles have been published on CHEMBL1096218.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212372D          

 44 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062212372D          

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    3.5643   -1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1246   -0.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -2.0343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3009   -2.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0034   -2.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -2.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9487   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -3.1261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662   -3.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -5.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -5.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -6.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 23  1  1  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@@]2(OCO[C@@H]2[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12OC1=CC=CC=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1

> <INCHI_KEY>
RWZIZQFWAANZRA-KUTWFHBRSA-N

> <FORMULA>
C34H36O10

> <MOLECULAR_WEIGHT>
604.652

> <EXACT_MASS>
604.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.75318816194341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0^{2,4}.0^{6,10}.0^{14,18}]octadec-8-en-13-yl benzoate

> <JCHEM_LOGP>
3.411318470666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327801757471523

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.645792848600262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149713238326582

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
154.5221

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0^{2,4}.0^{6,10}.0^{14,18}]octadec-8-en-13-yl benzoate

> <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      -0.768  -6.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.755  -6.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.298  -7.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.315  -4.740   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.223  -4.811   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.766  -3.370   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.436  -2.408   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.723  -3.255   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.213  -2.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.394  -1.336   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.346   0.203   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.703  -0.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.327   0.883   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.420   2.128   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.153  -1.042   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.249   0.041   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.653  -2.498   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.699  -1.368   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.144  -2.884   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.333  -1.904   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.239  -4.421   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.538  -5.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.806  -4.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.826  -3.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.295  -3.961   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.606  -4.768   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.563  -6.308   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.874  -7.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.830  -8.655   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.475  -9.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.164  -8.579   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.208  -7.039   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.888  -5.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.638  -6.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.398  -5.835   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.990  -7.321   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.073  -8.416   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.264  -9.392   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.665  -9.901   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.748 -10.997   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.340 -12.482   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.850 -12.871   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.768 -11.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.175 -10.291   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8   35                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24    9   26   33                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    4   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₀

Average Mass

604.6520 Da

Monoisotopic Mass

604.23085 Da

IUPAC Name

(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0^{2,4}.0^{6,10}.0^{14,18}]octadec-8-en-13-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@@]2(OCO[C@@H]2[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12OC1=CC=CC=C1)C(C)=C

InChI Identifier

InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1

InChI Key

RWZIZQFWAANZRA-KUTWFHBRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Meta-dioxolane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.41	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.52 m³·mol⁻¹	ChemAxon
Polarizability	61.75 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24679237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46886776

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate (NP0230237)

MOL for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

3D MOL for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

3D SDF for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

3D-SDF for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

PDB for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

3D PDB for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

SMILES for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

INCHI for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

Structure for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)

3D Structure for NP0230237 ((1s,2s,4r,5s,6s,10r,11r,12r,13r,14r,18r)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-(prop-1-en-2-yl)-3,15,17-trioxapentacyclo[9.7.0.0²,⁴.0⁶,¹⁰.0¹⁴,¹⁸]octadec-8-en-13-yl benzoate)