NP-MRD: Showing NP-Card for n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid (NP0302014)

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Record Information

Version

2.0

Created at

2022-09-10 15:18:30 UTC

Updated at

2022-09-10 15:18:30 UTC

NP-MRD ID

NP0302014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid

Description

O2-Natafuranamine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid is found in Buxus natalensis. Based on a literature review very few articles have been published on O2-Natafuranamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217182D          

 43 49  0  0  1  0            999 V2000
    2.3069    4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    4.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0131    3.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8922    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 43  1  0  0  0  0
 43 25  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102217182D          

 43 49  0  0  1  0            999 V2000
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    3.0131    3.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    2.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8922    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0644    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    0.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2898    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.1005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3361    0.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7345    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    1.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.9220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9891    2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    1.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1030    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3614   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9732    0.6821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3907    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    1.9176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4474    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1096    1.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    1.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    1.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 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
 37 42  1  0  0  0  0
 31 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0302014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4[C@]5(CC3=CC[C@]12C)O[C@@H]5[C@H]1OC[C@]4(C)[C@H]1N=C(O)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
OMPGPMBHVLLRMF-FGCNPPJOSA-N

> <FORMULA>
C35H48N2O6

> <MOLECULAR_WEIGHT>
592.777

> <EXACT_MASS>
592.351237274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.13202012971752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-16-(acetyloxy)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0^{2,4}.0^{4,17}.0^{6,14}.0^{9,13}]henicos-6-en-21-yl]benzenecarboximidic acid

> <JCHEM_LOGP>
1.7275489316854566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.86434813278585

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.218789710777937

> <JCHEM_PKA_STRONGEST_BASIC>
9.782061698754072

> <JCHEM_POLAR_SURFACE_AREA>
104.12

> <JCHEM_REFRACTIVITY>
163.34329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-16-(acetyloxy)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0^{2,4}.0^{4,17}.0^{6,14}.0^{9,13}]henicos-6-en-21-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.306   8.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.792   7.721   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.052   8.884   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.624   5.761   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.735   3.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.265   3.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.082   2.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.587   0.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.602  -0.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.113  -0.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.608   1.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.741   0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.022   2.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.694   1.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.438   0.223   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.270   2.163   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.703   1.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.915   3.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.881   3.588   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.046   4.750   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.379   3.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.592   2.604   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.526   4.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.117   0.343   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.690   1.070   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.408  -0.508   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.197   0.411   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.817   1.273   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.729   2.473   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.544   3.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.168   3.579   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.702   5.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.582   2.409   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.938   1.876   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.502   2.496   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.974   2.342   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.922   4.157   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.550   4.857   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.469   6.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.761   7.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.133   6.534   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.214   4.996   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.600   2.727   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    7   11   23                                             
CONECT   23   22                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26   27   43                                             
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   43                                             
CONECT   32   31                                                            
CONECT   33   31   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   31    5   25                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₂O₆

Average Mass

592.7770 Da

Monoisotopic Mass

592.35124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4[C@]5(CC3=CC[C@]12C)O[C@@H]5[C@H]1OC[C@]4(C)[C@H]1N=C(O)C1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1

InChI Key

OMPGPMBHVLLRMF-FGCNPPJOSA-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
Buxus natalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Benzamide
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:70421 )

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

26390378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53319040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid (NP0302014)

MOL for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

3D MOL for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

3D SDF for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

3D-SDF for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

PDB for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

3D PDB for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

SMILES for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

INCHI for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

Structure for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)

3D Structure for NP0302014 (n-[(1s,2r,4s,9r,10s,11r,13s,14r,16s,17r,18s,21r)-16-(acetyloxy)-10-[(1s)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0²,⁴.0⁴,¹⁷.0⁶,¹⁴.0⁹,¹³]henicos-6-en-21-yl]benzenecarboximidic acid)