NP-MRD: Showing NP-Card for (1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate (NP0330256)

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Record Information

Version

1.0

Created at

2022-09-12 15:25:37 UTC

Updated at

2022-09-12 15:25:37 UTC

NP-MRD ID

NP0330256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate

Description

Taxuyunnanine W belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate is found in Taxus wallichiana. Based on a literature review very few articles have been published on Taxuyunnanine W.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217252D          

 45 50  0  0  1  0            999 V2000
   -0.3913    4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    2.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8978    3.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    3.6583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0300    4.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122217252D          

 45 50  0  0  1  0            999 V2000
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    2.0300    4.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4872    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    3.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1485    4.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    3.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    6.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    5.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    2.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4665    3.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1204    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.4353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8673    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    1.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1022    0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    2.1109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843    1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    2.2211    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  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
 39 44  1  0  0  0  0
 45 43  1  6  0  0  0
 37 45  1  0  0  0  0
 12 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3[C@H](OC4(C)OC[C@]13O4)[C@@]1(C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)C1=CC=CC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-16-20(36)14-32(29(4,5)39)23(16)24(37)26(43-28(38)19-11-9-8-10-12-19)30(6)21(41-17(2)34)13-22(42-18(3)35)33-15-40-31(7,45-33)44-27(32)25(30)33/h8-12,20-22,24-27,36-37,39H,13-15H2,1-7H3/t20-,21-,22-,24+,25-,26-,27-,30+,31?,32-,33-/m0/s1

> <INCHI_KEY>
XKUFTQFBRUVLDJ-RQKLJZOYSA-N

> <FORMULA>
C33H42O12

> <MOLECULAR_WEIGHT>
630.687

> <EXACT_MASS>
630.267626792

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.63812853477522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7S,9S,10S,11R,12R,15S,17S,18R)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1^{3,6}.0^{6,18}.0^{13,17}]nonadec-13-en-11-yl benzoate

> <JCHEM_LOGP>
1.4244631406666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.360347823221868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45583486621354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9520494653290825

> <JCHEM_POLAR_SURFACE_AREA>
167.27999999999997

> <JCHEM_REFRACTIVITY>
155.30640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,9S,10S,11R,12R,15S,17S,18R)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1^{3,6}.0^{6,18}.0^{13,17}]nonadec-13-en-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.730   7.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.356   6.317   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.888   6.156   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.450   5.072   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.081   5.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.676   6.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.215   6.829   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.789   8.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.839   9.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.314   9.252   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.413  10.898   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.219   5.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.643   7.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.715   6.114   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.877   7.646   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.285   8.271   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.530   7.365   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.447   9.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.202  10.709   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.364  12.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.771  12.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.016  11.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.854  10.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.056   5.323   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.338   6.177   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.268   3.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.655   3.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.012   3.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.446   1.595   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.558   0.530   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.931   1.322   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.203   2.679   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.352   1.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.502   0.112   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.910   0.857   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.636   0.545   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.638   2.823   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.924   1.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.323   1.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.258  -0.276   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.734   1.526   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.497   3.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.981   3.940   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.211   2.643   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.662   4.146   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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   45                                             
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33   37                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   32   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    5   44   45                                             
CONECT   44   43   39                                                       
CONECT   45   43   37   12                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₂

Average Mass

630.6870 Da

Monoisotopic Mass

630.26763 Da

IUPAC Name

(1S,6S,7S,9S,10S,11R,12R,15S,17S,18R)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1^{3,6}.0^{6,18}.0^{13,17}]nonadec-13-en-11-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3[C@H](OC4(C)OC[C@]13O4)[C@@]1(C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)C1=CC=CC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C33H42O12/c1-16-20(36)14-32(29(4,5)39)23(16)24(37)26(43-28(38)19-11-9-8-10-12-19)30(6)21(41-17(2)34)13-22(42-18(3)35)33-15-40-31(7,45-33)44-27(32)25(30)33/h8-12,20-22,24-27,36-37,39H,13-15H2,1-7H3/t20-,21-,22-,24+,25-,26-,27-,30+,31?,32-,33-/m0/s1

InChI Key

XKUFTQFBRUVLDJ-RQKLJZOYSA-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
Taxus wallichiana	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
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Ortho ester
Dioxepane
Carboxylic acid orthoester
1,3-dioxepane
Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.42	ChemAxon
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.31 m³·mol⁻¹	ChemAxon
Polarizability	63.64 Å³	ChemAxon
Number of Rings	6	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

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

101226846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate (NP0330256)

MOL for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

3D MOL for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

3D SDF for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

3D-SDF for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

PDB for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

3D PDB for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

SMILES for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

INCHI for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

Structure for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)

3D Structure for NP0330256 ((1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate)